├── .gitchangelog.rc ├── .github └── workflows │ ├── build-conda.yml │ └── cibuildwheel.yml ├── .gitignore ├── CHANGELOG.rst ├── LICENSE.txt ├── MANIFEST.in ├── README.md ├── docs ├── .readthedocs.yaml ├── Makefile └── source │ ├── _static │ ├── quickstart_1.png │ ├── quickstart_10.png │ ├── quickstart_11.png │ ├── quickstart_12.png │ ├── quickstart_13.png │ ├── quickstart_14.png │ ├── quickstart_15.png │ ├── quickstart_2.png │ ├── quickstart_3.png │ ├── quickstart_4.png │ ├── quickstart_5.png │ ├── quickstart_6.png │ ├── quickstart_7.png │ ├── quickstart_7b.png │ ├── quickstart_7c.png │ ├── quickstart_8.png │ ├── quickstart_9.png │ ├── quickstart_9a.png │ └── quickstart_9b.png │ ├── conf.py │ ├── data_objects.rst │ ├── index.rst │ ├── installation.rst │ ├── intro.rst │ ├── plotting_objects.rst │ ├── quickstart.rst │ └── quickstart_script.rst ├── nmrpy ├── __init__.py ├── data_objects.py ├── docs │ ├── NMRPy.pdf │ └── quickstart_tutorial.ipynb ├── plotting.py ├── tests │ ├── __init__.py │ ├── nmrpy_tests.py │ └── test_data │ │ ├── bruker1 │ │ └── 1 │ │ │ ├── acqu │ │ │ ├── acqus │ │ │ ├── fid │ │ │ ├── format.temp │ │ │ ├── pdata │ │ │ └── 1 │ │ │ │ ├── auditp.txt │ │ │ │ ├── intrng │ │ │ │ ├── meta │ │ │ │ ├── meta.ext │ │ │ │ ├── outd │ │ │ │ ├── peaks │ │ │ │ ├── proc │ │ │ │ └── procs │ │ │ ├── pulseprogram │ │ │ └── scon │ │ ├── bruker2 │ │ ├── 1 │ │ │ ├── WS_FTP.LOG │ │ │ ├── acqu │ │ │ ├── acqum │ │ │ ├── acqums │ │ │ ├── acqus │ │ │ ├── cpdprg2 │ │ │ ├── fid │ │ │ ├── format.temp │ │ │ ├── pdata │ │ │ │ └── 1 │ │ │ │ │ ├── 1i │ │ │ │ │ ├── 1r │ │ │ │ │ ├── WS_FTP.LOG │ │ │ │ │ ├── meta │ │ │ │ │ ├── meta.ext │ │ │ │ │ ├── outd │ │ │ │ │ ├── proc │ │ │ │ │ └── procs │ │ │ ├── pulseprogram │ │ │ └── scon │ │ ├── 2 │ │ │ ├── WS_FTP.LOG │ │ │ ├── acqu │ │ │ ├── acqum │ │ │ ├── acqums │ │ │ ├── acqus │ │ │ ├── cpdprg2 │ │ │ ├── fid │ │ │ ├── format.temp │ │ │ ├── pdata │ │ │ │ └── 1 │ │ │ │ │ ├── 1i │ │ │ │ │ ├── 1r │ │ │ │ │ ├── WS_FTP.LOG │ │ │ │ │ ├── curdat2 │ │ │ │ │ ├── meta │ │ │ │ │ ├── meta.ext │ │ │ │ │ ├── outd │ │ │ │ │ ├── proc │ │ │ │ │ └── procs │ │ │ ├── pulseprogram │ │ │ └── scon │ │ ├── 3 │ │ │ ├── WS_FTP.LOG │ │ │ ├── acqu │ │ │ ├── acqum │ │ │ ├── acqums │ │ │ ├── acqus │ │ │ ├── fid │ │ │ ├── format.temp │ │ │ ├── pdata │ │ │ │ └── 1 │ │ │ │ │ ├── 1i │ │ │ │ │ ├── 1r │ │ │ │ │ ├── WS_FTP.LOG │ │ │ │ │ ├── meta │ │ │ │ │ ├── meta.ext │ │ │ │ │ ├── outd │ │ │ │ │ ├── proc │ │ │ │ │ └── procs │ │ │ ├── pulseprogram │ │ │ └── scon │ │ ├── 4 │ │ │ ├── WS_FTP.LOG │ │ │ ├── acqu │ │ │ ├── acqum │ │ │ ├── acqums │ │ │ ├── acqus │ │ │ ├── cpdprg2 │ │ │ ├── fid │ │ │ ├── format.temp │ │ │ ├── pdata │ │ │ │ └── 1 │ │ │ │ │ ├── 1i │ │ │ │ │ ├── 1r │ │ │ │ │ ├── WS_FTP.LOG │ │ │ │ │ ├── meta │ │ │ │ │ ├── meta.ext │ │ │ │ │ ├── outd │ │ │ │ │ ├── proc │ │ │ │ │ └── procs │ │ │ ├── pulseprogram │ │ │ └── scon │ │ ├── 5 │ │ │ ├── WS_FTP.LOG │ │ │ ├── acqu │ │ │ ├── acqum │ │ │ ├── acqums │ │ │ ├── acqus │ │ │ ├── cpdprg2 │ │ │ ├── fid │ │ │ ├── format.temp │ │ │ ├── pdata │ │ │ │ └── 1 │ │ │ │ │ ├── 1i │ │ │ │ │ ├── 1r │ │ │ │ │ ├── WS_FTP.LOG │ │ │ │ │ ├── meta │ │ │ │ │ ├── meta.ext │ │ │ │ │ ├── outd │ │ │ │ │ ├── proc │ │ │ │ │ └── procs │ │ │ ├── pulseprogram │ │ │ └── scon │ │ ├── 6 │ │ │ ├── WS_FTP.LOG │ │ │ ├── acqu │ │ │ ├── acqum │ │ │ ├── acqums │ │ │ ├── acqus │ │ │ ├── fid │ │ │ ├── format.temp │ │ │ ├── pdata │ │ │ │ └── 1 │ │ │ │ │ ├── 1i │ │ │ │ │ ├── 1r │ │ │ │ │ ├── WS_FTP.LOG │ │ │ │ │ ├── meta │ │ │ │ │ ├── meta.ext │ │ │ │ │ ├── outd │ │ │ │ │ ├── proc │ │ │ │ │ └── procs │ │ │ ├── pulseprogram │ │ │ └── scon │ │ ├── 7 │ │ │ ├── WS_FTP.LOG │ │ │ ├── acqu │ │ │ ├── acqum │ │ │ ├── acqums │ │ │ ├── acqus │ │ │ ├── cpdprg2 │ │ │ ├── fid │ │ │ ├── format.temp │ │ │ ├── pdata │ │ │ │ └── 1 │ │ │ │ │ ├── 1i │ │ │ │ │ ├── 1r │ │ │ │ │ ├── WS_FTP.LOG │ │ │ │ │ ├── meta │ │ │ │ │ ├── meta.ext │ │ │ │ │ ├── outd │ │ │ │ │ ├── proc │ │ │ │ │ └── procs │ │ │ ├── pulseprogram │ │ │ └── scon │ │ ├── 8 │ │ │ ├── WS_FTP.LOG │ │ │ ├── acqu │ │ │ ├── acqum │ │ │ ├── acqums │ │ │ ├── acqus │ │ │ ├── cpdprg2 │ │ │ ├── fid │ │ │ ├── format.temp │ │ │ ├── pdata │ │ │ │ └── 1 │ │ │ │ │ ├── 1i │ │ │ │ │ ├── 1r │ │ │ │ │ ├── WS_FTP.LOG │ │ │ │ │ ├── meta │ │ │ │ │ ├── meta.ext │ │ │ │ │ ├── outd │ │ │ │ │ ├── proc │ │ │ │ │ └── procs │ │ │ ├── pulseprogram │ │ │ └── scon │ │ ├── 9 │ │ │ ├── WS_FTP.LOG │ │ │ ├── acqu │ │ │ ├── acqum │ │ │ ├── acqums │ │ │ ├── acqus │ │ │ ├── fid │ │ │ ├── format.temp │ │ │ ├── pdata │ │ │ │ └── 1 │ │ │ │ │ ├── 1i │ │ │ │ │ ├── 1r │ │ │ │ │ ├── WS_FTP.LOG │ │ │ │ │ ├── meta │ │ │ │ │ ├── meta.ext │ │ │ │ │ ├── outd │ │ │ │ │ ├── proc │ │ │ │ │ └── procs │ │ │ ├── pulseprogram │ │ │ └── scon │ │ ├── 10 │ │ │ ├── WS_FTP.LOG │ │ │ ├── acqu │ │ │ ├── acqum │ │ │ ├── acqums │ │ │ ├── acqus │ │ │ ├── cpdprg2 │ │ │ ├── fid │ │ │ ├── format.temp │ │ │ ├── pdata │ │ │ │ └── 1 │ │ │ │ │ ├── 1i │ │ │ │ │ ├── 1r │ │ │ │ │ ├── WS_FTP.LOG │ │ │ │ │ ├── meta │ │ │ │ │ ├── meta.ext │ │ │ │ │ ├── outd │ │ │ │ │ ├── proc │ │ │ │ │ └── procs │ │ │ ├── pulseprogram │ │ │ └── scon │ │ ├── 11 │ │ │ ├── WS_FTP.LOG │ │ │ ├── acqu │ │ │ ├── acqum │ │ │ ├── acqums │ │ │ ├── acqus │ │ │ ├── cpdprg2 │ │ │ ├── fid │ │ │ ├── format.temp │ │ │ ├── pdata │ │ │ │ └── 1 │ │ │ │ │ ├── 1i │ │ │ │ │ ├── 1r │ │ │ │ │ ├── WS_FTP.LOG │ │ │ │ │ ├── meta │ │ │ │ │ ├── meta.ext │ │ │ │ │ ├── outd │ │ │ │ │ ├── proc │ │ │ │ │ └── procs │ │ │ ├── pulseprogram │ │ │ └── scon │ │ ├── 12 │ │ │ ├── WS_FTP.LOG │ │ │ ├── acqu │ │ │ ├── acqum │ │ │ ├── acqums │ │ │ ├── acqus │ │ │ ├── fid │ │ │ ├── format.temp │ │ │ ├── pdata │ │ │ │ └── 1 │ │ │ │ │ ├── 1i │ │ │ │ │ ├── 1r │ │ │ │ │ ├── WS_FTP.LOG │ │ │ │ │ ├── meta │ │ │ │ │ ├── meta.ext │ │ │ │ │ ├── outd │ │ │ │ │ ├── proc │ │ │ │ │ └── procs │ │ │ ├── pulseprogram │ │ │ └── scon │ │ ├── 13 │ │ │ ├── WS_FTP.LOG │ │ │ ├── acqu │ │ │ ├── acqum │ │ │ ├── acqums │ │ │ ├── acqus │ │ │ ├── cpdprg2 │ │ │ ├── fid │ │ │ ├── format.temp │ │ │ ├── pdata │ │ │ │ └── 1 │ │ │ │ │ ├── 1i │ │ │ │ │ ├── 1r │ │ │ │ │ ├── WS_FTP.LOG │ │ │ │ │ ├── meta │ │ │ │ │ ├── meta.ext │ │ │ │ │ ├── outd │ │ │ │ │ ├── proc │ │ │ │ │ └── procs │ │ │ ├── pulseprogram │ │ │ └── scon │ │ ├── 14 │ │ │ ├── WS_FTP.LOG │ │ │ ├── acqu │ │ │ ├── acqum │ │ │ ├── acqums │ │ │ ├── acqus │ │ │ ├── cpdprg2 │ │ │ ├── fid │ │ │ ├── format.temp │ │ │ ├── pdata │ │ │ │ └── 1 │ │ │ │ │ ├── 1i │ │ │ │ │ ├── 1r │ │ │ │ │ ├── WS_FTP.LOG │ │ │ │ │ ├── meta │ │ │ │ │ ├── meta.ext │ │ │ │ │ ├── outd │ │ │ │ │ ├── proc │ │ │ │ │ └── procs │ │ │ ├── pulseprogram │ │ │ └── scon │ │ ├── 15 │ │ │ ├── WS_FTP.LOG │ │ │ ├── acqu │ │ │ ├── acqum │ │ │ ├── acqums │ │ │ ├── acqus │ │ │ ├── fid │ │ │ ├── format.temp │ │ │ ├── pdata │ │ │ │ └── 1 │ │ │ │ │ ├── 1i │ │ │ │ │ ├── 1r │ │ │ │ │ ├── WS_FTP.LOG │ │ │ │ │ ├── meta │ │ │ │ │ ├── meta.ext │ │ │ │ │ ├── outd │ │ │ │ │ ├── proc │ │ │ │ │ └── procs │ │ │ ├── pulseprogram │ │ │ └── scon │ │ ├── 16 │ │ │ ├── WS_FTP.LOG │ │ │ ├── acqu │ │ │ ├── acqum │ │ │ ├── acqums │ │ │ ├── acqus │ │ │ ├── cpdprg2 │ │ │ ├── fid │ │ │ ├── format.temp │ │ │ ├── pdata │ │ │ │ └── 1 │ │ │ │ │ ├── 1i │ │ │ │ │ ├── 1r │ │ │ │ │ ├── WS_FTP.LOG │ │ │ │ │ ├── meta │ │ │ │ │ ├── meta.ext │ │ │ │ │ ├── outd │ │ │ │ │ ├── proc │ │ │ │ │ └── procs │ │ │ ├── pulseprogram │ │ │ └── scon │ │ ├── 17 │ │ │ ├── WS_FTP.LOG │ │ │ ├── acqu │ │ │ ├── acqum │ │ │ ├── acqums │ │ │ ├── acqus │ │ │ ├── cpdprg2 │ │ │ ├── fid │ │ │ ├── format.temp │ │ │ ├── pdata │ │ │ │ └── 1 │ │ │ │ │ ├── 1i │ │ │ │ │ ├── 1r │ │ │ │ │ ├── WS_FTP.LOG │ │ │ │ │ ├── meta │ │ │ │ │ ├── meta.ext │ │ │ │ │ ├── outd │ │ │ │ │ ├── proc │ │ │ │ │ └── procs │ │ │ ├── pulseprogram │ │ │ └── scon │ │ ├── 18 │ │ │ ├── WS_FTP.LOG │ │ │ ├── acqu │ │ │ ├── acqum │ │ │ ├── acqums │ │ │ ├── acqus │ │ │ ├── fid │ │ │ ├── format.temp │ │ │ ├── pdata │ │ │ │ └── 1 │ │ │ │ │ ├── 1i │ │ │ │ │ ├── 1r │ │ │ │ │ ├── WS_FTP.LOG │ │ │ │ │ ├── meta │ │ │ │ │ ├── meta.ext │ │ │ │ │ ├── outd │ │ │ │ │ ├── proc │ │ │ │ │ └── procs │ │ │ ├── pulseprogram │ │ │ └── scon │ │ ├── 19 │ │ │ ├── WS_FTP.LOG │ │ │ ├── acqu │ │ │ ├── acqum │ │ │ ├── acqums │ │ │ ├── acqus │ │ │ ├── cpdprg2 │ │ │ ├── fid │ │ │ ├── format.temp │ │ │ ├── pdata │ │ │ │ └── 1 │ │ │ │ │ ├── 1i │ │ │ │ │ ├── 1r │ │ │ │ │ ├── WS_FTP.LOG │ │ │ │ │ ├── curdat2 │ │ │ │ │ ├── meta │ │ │ │ │ ├── meta.ext │ │ │ │ │ ├── outd │ │ │ │ │ ├── proc │ │ │ │ │ └── procs │ │ │ ├── pulseprogram │ │ │ └── scon │ │ ├── 20 │ │ │ ├── WS_FTP.LOG │ │ │ ├── acqu │ │ │ ├── acqum │ │ │ ├── acqums │ │ │ ├── acqus │ │ │ ├── cpdprg2 │ │ │ ├── fid │ │ │ ├── format.temp │ │ │ ├── pdata │ │ │ │ └── 1 │ │ │ │ │ ├── 1i │ │ │ │ │ ├── 1r │ │ │ │ │ ├── WS_FTP.LOG │ │ │ │ │ ├── meta │ │ │ │ │ ├── meta.ext │ │ │ │ │ ├── outd │ │ │ │ │ ├── proc │ │ │ │ │ └── procs │ │ │ ├── pulseprogram │ │ │ └── scon │ │ ├── 21 │ │ │ ├── WS_FTP.LOG │ │ │ ├── acqu │ │ │ ├── acqum │ │ │ ├── acqums │ │ │ ├── acqus │ │ │ ├── fid │ │ │ ├── format.temp │ │ │ ├── pdata │ │ │ │ └── 1 │ │ │ │ │ ├── 1i │ │ │ │ │ ├── 1r │ │ │ │ │ ├── WS_FTP.LOG │ │ │ │ │ ├── meta │ │ │ │ │ ├── meta.ext │ │ │ │ │ ├── outd │ │ │ │ │ ├── proc │ │ │ │ │ └── procs │ │ │ ├── pulseprogram │ │ │ └── scon │ │ ├── 22 │ │ │ ├── WS_FTP.LOG │ │ │ ├── acqu │ │ │ ├── acqum │ │ │ ├── acqums │ │ │ ├── acqus │ │ │ ├── cpdprg2 │ │ │ ├── fid │ │ │ ├── format.temp │ │ │ ├── pdata │ │ │ │ └── 1 │ │ │ │ │ ├── 1i │ │ │ │ │ ├── 1r │ │ │ │ │ ├── WS_FTP.LOG │ │ │ │ │ ├── meta │ │ │ │ │ ├── meta.ext │ │ │ │ │ ├── outd │ │ │ │ │ ├── proc │ │ │ │ │ └── procs │ │ │ ├── pulseprogram │ │ │ └── scon │ │ ├── 23 │ │ │ ├── WS_FTP.LOG │ │ │ ├── acqu │ │ │ ├── acqum │ │ │ ├── acqums │ │ │ ├── acqus │ │ │ ├── cpdprg2 │ │ │ ├── fid │ │ │ ├── format.temp │ │ │ ├── pdata │ │ │ │ └── 1 │ │ │ │ │ ├── 1i │ │ │ │ │ ├── 1r │ │ │ │ │ ├── WS_FTP.LOG │ │ │ │ │ ├── meta │ │ │ │ │ ├── meta.ext │ │ │ │ │ ├── outd │ │ │ │ │ ├── proc │ │ │ │ │ └── procs │ │ │ ├── pulseprogram │ │ │ └── scon │ │ └── 24 │ │ │ ├── WS_FTP.LOG │ │ │ ├── acqu │ │ │ ├── acqum │ │ │ ├── acqums │ │ │ ├── acqus │ │ │ ├── fid │ │ │ ├── format.temp │ │ │ ├── pdata │ │ │ └── 1 │ │ │ │ ├── 1i │ │ │ │ ├── 1r │ │ │ │ ├── WS_FTP.LOG │ │ │ │ ├── meta │ │ │ │ ├── meta.ext │ │ │ │ ├── outd │ │ │ │ ├── proc │ │ │ │ └── procs │ │ │ ├── pulseprogram │ │ │ └── scon │ │ ├── test1.fid │ │ ├── fid │ │ ├── log │ │ ├── procpar │ │ └── text │ │ ├── test1.nmrpy │ │ └── test2.fid │ │ ├── fid │ │ ├── log │ │ ├── procpar │ │ └── text └── version.py ├── packaging └── conda │ └── meta.yaml ├── requirements.txt ├── ruff.toml ├── runtests.sh └── setup.py /.github/workflows/build-conda.yml: -------------------------------------------------------------------------------- 1 | name: CI build Anaconda 2 | 3 | on: 4 | workflow_dispatch: 5 | release: 6 | types: 7 | - released 8 | 9 | jobs: 10 | build: 11 | runs-on: ubuntu-latest 12 | name: Build Anaconda package 13 | 14 | steps: 15 | - uses: actions/checkout@v2 16 | - name: Setup conda 17 | uses: s-weigand/setup-conda@v1 18 | with: 19 | update-conda: false 20 | python-version: 3.9 21 | conda-channels: jmrohwer, conda-forge 22 | 23 | - name: Prepare conda environment 24 | run: | 25 | conda install mamba conda-build conda-verify anaconda-client 26 | mkdir build_output 27 | 28 | - name: Build packages 29 | run: mamba build --no-anaconda-upload --output-folder ./build_output ./packaging/conda 30 | 31 | - uses: actions/upload-artifact@v2 32 | with: 33 | name: build_outputs 34 | path: ./build_output/*/nmrpy*.tar.bz2 35 | 36 | - name: Upload to anaconda.org 37 | # to publish when a GitHub Release is created: 38 | if: github.event_name == 'release' && github.event.action == 'released' 39 | run: anaconda -t ${{ secrets.ANACONDA_JMROHWER_TOKEN }} upload -u jmrohwer ./build_output/*/nmrpy*.tar.bz2 40 | -------------------------------------------------------------------------------- /.github/workflows/cibuildwheel.yml: -------------------------------------------------------------------------------- 1 | name: CI build wheels 2 | 3 | on: 4 | workflow_dispatch: 5 | release: 6 | types: 7 | - released 8 | 9 | jobs: 10 | build_wheel_and_sdist: 11 | name: Build pure Python wheel and source distribution 12 | runs-on: ubuntu-latest 13 | steps: 14 | - uses: actions/checkout@v2 15 | 16 | - uses: actions/setup-python@v2 17 | name: Install Python 18 | with: 19 | python-version: '3.9' 20 | 21 | - name: Build sdist and wheel 22 | run: | 23 | pip install wheel 24 | python setup.py sdist bdist_wheel 25 | 26 | - name: Test 27 | run: | 28 | pip install dist/nmrpy*.whl 29 | python -s -c "import nmrpy; nmrpy.test('noplot')" 30 | 31 | - uses: actions/upload-artifact@v2 32 | name: Upload build artifacts 33 | with: 34 | name: wheel_and_tarball 35 | path: dist/* 36 | 37 | upload_pypi: 38 | needs: build_wheel_and_sdist 39 | runs-on: ubuntu-latest 40 | # to publish when a GitHub Release is created: 41 | if: github.event_name == 'release' && github.event.action == 'released' 42 | steps: 43 | - uses: actions/download-artifact@v4.1.7 44 | with: 45 | name: wheel_and_tarball 46 | path: dist 47 | 48 | - uses: pypa/gh-action-pypi-publish@v1.4.2 49 | with: 50 | user: __token__ 51 | password: ${{ secrets.PYPI_TOKEN }} 52 | # repository_url: https://test.pypi.org/legacy/ 53 | -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- 1 | /build 2 | /docs/build 3 | *.pyc 4 | *.swp 5 | *.swo 6 | .coverage 7 | coverage_html 8 | htmlcov 9 | quicktest.py 10 | .idea 11 | /dist 12 | nmrpy.egg-info 13 | build_html 14 | .ipynb_checkpoints 15 | -------------------------------------------------------------------------------- /LICENSE.txt: -------------------------------------------------------------------------------- 1 | Copyright (c) 2016-2022, Johann Eicher and Johann Rohwer 2 | All rights reserved. 3 | 4 | Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met: 5 | 6 | 1. Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer. 7 | 8 | 2. Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. 9 | 10 | 3. Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission. 11 | 12 | THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. 13 | -------------------------------------------------------------------------------- /MANIFEST.in: -------------------------------------------------------------------------------- 1 | include requirements.txt 2 | include LICENSE.txt 3 | include CHANGELOG.rst 4 | include nmrpy/docs/* 5 | -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | [![CI build wheels](https://github.com/NMRPy/nmrpy/actions/workflows/cibuildwheel.yml/badge.svg)](https://github.com/NMRPy/nmrpy/actions/workflows/cibuildwheel.yml) 2 | [![CI build Anaconda](https://github.com/NMRPy/nmrpy/actions/workflows/build-conda.yml/badge.svg)](https://github.com/NMRPy/nmrpy/actions/workflows/build-conda.yml) 3 | [![Documentation Status](https://readthedocs.org/projects/nmrpy/badge/?version=latest)](https://nmrpy.readthedocs.io/en/latest/?badge=latest) 4 | 5 | # NMRPy 6 | 7 | NMRPy is a Python 3 module for the processing and analysis of NMR spectra. The 8 | functionality of NMRPy is structured to make the analysis of arrayed NMR 9 | spectra more intuitive. 10 | 11 | Read the docs at http://nmrpy.readthedocs.io/ 12 | 13 | ## Installation 14 | 15 | NMRPy is a pure Python module and works on Windows, Linux and macOS. 16 | Installation is via pip and dependencies are pulled in automatically. 17 | Conda packages are also provided for installation on Anaconda. The 18 | package is best installed in a separate virtual environment to ensure that 19 | it does not interfere with other installed packages and modules. 20 | 21 | For installation with pip: 22 | `pip install nmrpy` 23 | 24 | For installation with conda: 25 | `conda install -c bioconda -c conda-forge -c jmrohwer nmrpy` 26 | 27 | Detailed installation instructions are available at 28 | https://nmrpy.readthedocs.io/en/latest/installation.html 29 | 30 | ## Changelog 31 | 32 | Read the changelog [here](CHANGELOG.rst) 33 | -------------------------------------------------------------------------------- /docs/.readthedocs.yaml: -------------------------------------------------------------------------------- 1 | # .readthedocs.yaml 2 | # Read the Docs configuration file 3 | # See https://docs.readthedocs.io/en/stable/config-file/v2.html for details 4 | 5 | # Required 6 | version: 2 7 | 8 | # Set the version of Python and other tools you might need 9 | build: 10 | os: ubuntu-22.04 11 | tools: 12 | python: "3.11" 13 | 14 | # Build documentation in the docs/ directory with Sphinx 15 | sphinx: 16 | configuration: docs/source/conf.py 17 | 18 | # We recommend specifying your dependencies to enable reproducible builds: 19 | # https://docs.readthedocs.io/en/stable/guides/reproducible-builds.html 20 | python: 21 | install: 22 | - requirements: requirements.txt 23 | -------------------------------------------------------------------------------- /docs/source/_static/quickstart_1.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/docs/source/_static/quickstart_1.png -------------------------------------------------------------------------------- /docs/source/_static/quickstart_10.png: -------------------------------------------------------------------------------- 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Basic Data Objects 3 | ################## 4 | 5 | .. automodule:: nmrpy.data_objects 6 | :members: 7 | -------------------------------------------------------------------------------- /docs/source/index.rst: -------------------------------------------------------------------------------- 1 | .. NMRPy documentation master file, created by 2 | sphinx-quickstart on Mon Jun 6 12:03:33 2016. 3 | You can adapt this file completely to your liking, but it should at least 4 | contain the root `toctree` directive. 5 | 6 | Welcome to NMRPy's documentation! 7 | ================================= 8 | 9 | Contents: 10 | 11 | .. toctree:: 12 | :maxdepth: 2 13 | 14 | intro 15 | installation 16 | quickstart 17 | data_objects 18 | plotting_objects 19 | 20 | Indices and tables 21 | ================== 22 | 23 | * :ref:`genindex` 24 | * :ref:`modindex` 25 | * :ref:`search` 26 | 27 | -------------------------------------------------------------------------------- /docs/source/intro.rst: -------------------------------------------------------------------------------- 1 | ############ 2 | Introduction 3 | ############ 4 | 5 | NMRPy is a Python 3 module for the processing and analysis of NMR spectra. The 6 | functionality of NMRPy is structured to make the analysis of arrayed NMR 7 | spectra more intuitive. 8 | 9 | A particular use case is the bulk processing and integration/deconvolution of 10 | arrayed NMR spectra obtained for enzyme reaction time-courses, with a view to 11 | determining enzyme-kinetic parameters for building systems-biology models [1,2]. 12 | 13 | References 14 | ========== 15 | 16 | 1. Eicher, J. J.; Snoep, J. L. & Rohwer, J. M. (2012) 17 | Determining enzyme kinetics for systems biology with Nuclear Magnetic 18 | Resonance spectroscopy. 19 | *Metabolites* 2:818-843. 20 | DOI: `10.3390/metabo2040818 `_ 21 | 22 | 2. Badenhorst, M.; Barry, C. J.; Swanepoel, C. J.; van Staden, C. T.; 23 | Wissing, J. & Rohwer, J. M. (2019) 24 | Workflow for data analysis in experimental and computational 25 | systems biology: Using Python as 'glue'. 26 | *Processes* 7:460. 27 | DOI: `10.3390/pr7070460 `_ 28 | -------------------------------------------------------------------------------- /docs/source/plotting_objects.rst: -------------------------------------------------------------------------------- 1 | ################ 2 | Plotting Objects 3 | ################ 4 | 5 | .. automodule:: nmrpy.plotting 6 | :members: 7 | -------------------------------------------------------------------------------- /nmrpy/__init__.py: -------------------------------------------------------------------------------- 1 | import nmrpy.data_objects 2 | from .version import __version__ 3 | from nmrpy.tests import NMRPyTest as test 4 | 5 | def from_path(fid_path='.', file_format=None, arrayset=None): 6 | """ 7 | Instantiate a new :class:`~nmrpy.data_objects.FidArray` object from a .fid directory. 8 | 9 | :keyword fid_path: filepath to .fid directory 10 | 11 | :keyword file_format: 'varian' or 'bruker', usually unnecessary 12 | 13 | :keyword arrayset: (int) array set for interleaved spectra, 14 | user is prompted if not specified 15 | """ 16 | return nmrpy.data_objects.FidArray.from_path(fid_path, 17 | file_format, 18 | arrayset) 19 | 20 | -------------------------------------------------------------------------------- /nmrpy/docs/NMRPy.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/docs/NMRPy.pdf -------------------------------------------------------------------------------- /nmrpy/tests/__init__.py: -------------------------------------------------------------------------------- 1 | """ 2 | The test data used in this module consists of: 3 | 4 | nmrpy/tests/test_data/bruker1 5 | -- A Bruker spectrum of 2,3-diphospho-D-glyceric acid pentasodium salt 6 | from the Madison Metabolomics Consortium Database 7 | (expnmr_00002, http://mmcd.nmrfam.wisc.edu/rawnmr/expnmr_00001_1.tar) 8 | nmrpy/tests/test_data/bruker2 9 | -- A Bruker array of interleaved 13C, 31P and 1H (spin-echo) spectra 10 | of an erythrocyte suspension incubated with 13C-glucose 11 | nmrpy/tests/test_data/test1.fid 12 | -- A Varian/Agilent array of the phosphoglucose-isomerase reaction 13 | nmrpy/tests/test_data/test2.fid 14 | -- A single Varian/Agilent spectrum of 3-phosphoglyceric acid, 15 | orthophosphate, and triethylphosphate 16 | """ 17 | 18 | from .nmrpy_tests import NMRPyTest 19 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker1/1/fid: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker1/1/fid -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker1/1/pdata/1/auditp.txt: -------------------------------------------------------------------------------- 1 | ##TITLE= Audit trail, XWIN-NMR Version 3.5 2 | ##JCAMPDX= 5.01 3 | ##ORIGIN= Bruker BioSpin GmbH 4 | ##OWNER= qiucui 5 | $$ C:/Bruker/XWIN-NMR/data/cui/nmr/expnmr_00002/1/pdata/1/auditp.txt 6 | ##AUDIT TRAIL= $$ (NUMBER, WHEN, WHO, WHERE, WHAT) 7 | ( 1,<2007-04-09 14:18:14.69 -500>,,, 8 | ) 11 | ##END= 12 | 13 | $$ hash MD5 14 | $$ CA 25 FB 54 65 2E 45 69 15 23 3F 8C 83 56 61 9C 15 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker1/1/pdata/1/intrng: -------------------------------------------------------------------------------- 1 | P 0 2 | 5.524657 4.236148 3 | 4.235782 3.715831 4 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker1/1/pdata/1/outd: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 3.5 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= root 6 | $$ Thu Mar 29 21:29:50 2007 Central Daylight Time (UT-5h) qiucui@CUI 7 | $$ C:/Bruker/XWIN-NMR/data/cui/nmr/expnmr_00002/1/pdata/1//outd 8 | ##$CURPLOT= 9 | ##$CURPRIN= 10 | ##$DFORMAT= 11 | ##$LAYOUT= <> 12 | ##$LFORMAT= 13 | ##$PFORMAT= 14 | ##$SURQMSG= 1 15 | ##END= 16 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker1/1/pdata/1/peaks: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker1/1/pdata/1/peaks -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker1/1/pulseprogram: -------------------------------------------------------------------------------- 1 | # 1 "/pisa/exp/stan/nmr/lists/pp/zg" 2 | ;zg 3 | ;avance-version 4 | ;1D sequence 5 | 6 | 7 | 8 | # 1 "/pisa/exp/stan/nmr/lists/pp//Avance.incl" 9 | ;Avance.incl 10 | ; 11 | ;version 99/08/02 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | 37 | 38 | 39 | 40 | 41 | # 7 "/pisa/exp/stan/nmr/lists/pp/zg" 42 | 43 | 44 | 1 ze 45 | 2 d1 46 | p1 ph1 47 | go=2 ph31 48 | wr #0 49 | exit 50 | 51 | ph1=0 2 2 0 1 3 3 1 52 | ph31=0 2 2 0 1 3 3 1 53 | 54 | 55 | 56 | ;pl1 : f1 channel - power level for pulse (default) 57 | ;p1 : f1 channel - high power pulse 58 | ;d1 : relaxation delay; 1-5 * T1 59 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker1/1/scon: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytik GmbH 5 | ##OWNER= cui 6 | $$ Wed May 4 11:28:10 2005 CDT (UT-5h) cui@pisa 7 | $$ /u/data/cui/nmr/cqtmp/1/scon 8 | ##$BLKPA= (0..15) 9 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 | ##$BLKTR= (0..15) 11 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 12 | ##$DE1= 2 13 | ##$DE2= -1 14 | ##$DEADC= 3 15 | ##$DEPA= 0.5 16 | ##$DERX= 2 17 | ##$PHASP4= (0..15) 18 | 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 19 | ##$PHASPR= (0..15) 20 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 21 | ##$SHAPPR= (0..15) 22 | 1.9 1.9 1.9 1.9 1.9 1.9 1.9 1.9 1.9 1.9 1.9 1.9 1.9 1.9 1.9 1.9 23 | ##END= 24 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/1/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\1\acqu <-- tarantula /v/data/kuchel/nmr/jr011101b/1 acqu 2 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\1\acqum <-- tarantula /v/data/kuchel/nmr/jr011101b/1 acqum 3 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\1\acqums <-- tarantula /v/data/kuchel/nmr/jr011101b/1 acqums 4 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\1\acqus <-- tarantula /v/data/kuchel/nmr/jr011101b/1 acqus 5 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\1\cpdprg2 <-- tarantula /v/data/kuchel/nmr/jr011101b/1 cpdprg2 6 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\1\fid <-- tarantula /v/data/kuchel/nmr/jr011101b/1 fid 7 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\1\format.temp <-- tarantula /v/data/kuchel/nmr/jr011101b/1 format.temp 8 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\1\pulseprogram <-- tarantula /v/data/kuchel/nmr/jr011101b/1 pulseprogram 9 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\1\scon <-- tarantula /v/data/kuchel/nmr/jr011101b/1 scon 10 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/1/acqum: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/1/acqums: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/1/cpdprg2: -------------------------------------------------------------------------------- 1 | 1 pcpd*3:180 2 | pcpd*4:0 3 | pcpd*2:180 4 | pcpd*3:0 5 | pcpd :180 6 | pcpd*2:0 7 | pcpd*4:180 8 | pcpd*2:0 9 | pcpd*3:180 10 | 2 pcpd*3:0 11 | pcpd*4:180 12 | pcpd*2:0 13 | pcpd*3:180 14 | pcpd :0 15 | pcpd*2:180 16 | pcpd*4:0 17 | pcpd*2:180 18 | pcpd*3:0 19 | lo to 2 times 2 20 | 3 pcpd*3:180 21 | pcpd*4:0 22 | pcpd*2:180 23 | pcpd*3:0 24 | pcpd :180 25 | pcpd*2:0 26 | pcpd*4:180 27 | pcpd*2:0 28 | pcpd*3:180 29 | jump to 1 30 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/1/fid: -------------------------------------------------------------------------------- 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-------------------------------------------------------------------------------- 1 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\1\pdata\1\1i <-- tarantula /v/data/kuchel/nmr/jr011101b/1/pdata/1 1i 2 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\1\pdata\1\1r <-- tarantula /v/data/kuchel/nmr/jr011101b/1/pdata/1 1r 3 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\1\pdata\1\meta <-- tarantula /v/data/kuchel/nmr/jr011101b/1/pdata/1 meta 4 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\1\pdata\1\meta.ext <-- tarantula /v/data/kuchel/nmr/jr011101b/1/pdata/1 meta.ext 5 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\1\pdata\1\outd <-- tarantula /v/data/kuchel/nmr/jr011101b/1/pdata/1 outd 6 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\1\pdata\1\proc <-- tarantula /v/data/kuchel/nmr/jr011101b/1/pdata/1 proc 7 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\1\pdata\1\procs <-- tarantula /v/data/kuchel/nmr/jr011101b/1/pdata/1 procs 8 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/1/pdata/1/outd: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= root 6 | $$ Wed Mar 22 13:59:00 2000 EST (UT+10h) shimtest@bio600 7 | $$ /v/data/shimtest/nmr/glctnp/15/pdata/1/outd 8 | ##$CURPLOT= 9 | ##$CURPRIN= <$laserjet> 10 | ##$DFORMAT= 11 | ##$LAYOUT= <> 12 | ##$LFORMAT= 13 | ##$PFORMAT= 14 | ##$SURQMSG= 1 15 | ##END= 16 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/1/pdata/1/proc: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytische Messtechnik GmbH 5 | ##OWNER= guest 6 | $$ Fri Nov 2 16:08:49 2001 EST (UT-10h) kuchel@tarantula 7 | $$ /u/exp/stan/nmr/par/tmpmefp/proc 8 | ##$ABSF1= 10 9 | ##$ABSF2= 0 10 | ##$ABSG= 5 11 | ##$ABSL= 3 12 | ##$ALPHA= 0 13 | ##$AQORDER= 0 14 | ##$ASSFAC= 0 15 | ##$ASSFACI= 0 16 | ##$ASSFACX= 0 17 | ##$ASSWID= 0 18 | ##$AUNMP= 19 | ##$AZFE= 0.1 20 | ##$AZFW= 0.1 21 | ##$BCFW= 0 22 | ##$BC_mod= 2 23 | ##$BYTORDP= 1 24 | ##$COROFFS= 0 25 | ##$DATMOD= 1 26 | ##$DC= 2 27 | ##$DFILT= <> 28 | ##$DTYPP= 0 29 | ##$FCOR= 0.5 30 | ##$FT_mod= 4 31 | ##$GAMMA= 1 32 | ##$GB= 0 33 | ##$INTBC= 1 34 | ##$INTSCL= 1 35 | ##$ISEN= 128 36 | ##$LB= 6 37 | ##$LEV0= 0 38 | ##$LPBIN= 0 39 | ##$MAXI= 10000 40 | ##$MC2= 0 41 | ##$MEAN= 0 42 | ##$ME_mod= 0 43 | ##$MI= 0 44 | ##$NCOEF= 0 45 | ##$NC_proc= 0 46 | ##$NLEV= 6 47 | ##$NOISF1= 0 48 | ##$NOISF2= 0 49 | ##$NSP= 1 50 | ##$NTH_PF= 0 51 | ##$NTH_PI= 0 52 | ##$NZP= 0 53 | ##$OFFSET= 200.547 54 | ##$PC= 1 55 | ##$PHC0= -76.55835 56 | ##$PHC1= -69.6 57 | ##$PH_mod= 0 58 | ##$PKNL= yes 59 | ##$PPARMOD= 0 60 | ##$PSCAL= 0 61 | ##$PSIGN= 0 62 | ##$REVERSE= no 63 | ##$SF= 150.902727693172 64 | ##$SI= 32768 65 | ##$SIGF1= 0 66 | ##$SIGF2= 0 67 | ##$SINO= 400 68 | ##$SIOLD= 32768 69 | ##$SREGLST= <1H.CDCl3> 70 | ##$SSB= 3 71 | ##$STSI= 0 72 | ##$STSR= 0 73 | ##$SW_p= 30303.0303030303 74 | ##$SYMM= 0 75 | ##$S_DEV= 0 76 | ##$TDeff= 0 77 | ##$TDoff= 0 78 | ##$TI= <> 79 | ##$TILT= no 80 | ##$TM1= 0 81 | ##$TM2= 0 82 | ##$TOPLEV= 0 83 | ##$USERP1= 84 | ##$USERP2= 85 | ##$USERP3= 86 | ##$USERP4= 87 | ##$USERP5= 88 | ##$WDW= 0 89 | ##$XDIM= 8192 90 | ##$YMAX_p= 0 91 | ##$YMIN_p= 0 92 | ##END= 93 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/1/pulseprogram: -------------------------------------------------------------------------------- 1 | # 1 "/u/exp/stan/nmr/lists/pp/zgig.bb" 2 | ;zgig.bb 3 | ;avance-version 4 | ;1D sequence with inverse gated decoupling 5 | 6 | 7 | 8 | # 1 "/u/exp/stan/nmr/lists/pp//Avance.incl" 9 | ;Avance.incl 10 | ; 11 | ;version 99/08/02 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | 37 | 38 | 39 | 40 | 41 | # 7 "/u/exp/stan/nmr/lists/pp/zgig.bb" 42 | 43 | 44 | 45 | "d11=30m" 46 | 47 | 48 | 1 ze 49 | d11 pl12:f2 50 | 2 d1 do:f2 51 | p1 ph1 52 | go=2 ph31 cpd2:f2 53 | wr #0 54 | d11 do:f2 55 | exit 56 | 57 | ph1=0 2 2 0 1 3 3 1 58 | ph31=0 2 2 0 1 3 3 1 59 | 60 | 61 | ;pl1 : f1 channel - power level for pulse (default) 62 | ;pl12: f2 channel - power level for CPD/BB decoupling 63 | ;p1 : f1 channel - high power pulse 64 | ;d1 : relaxation delay; 1-5 * T1 65 | ;d11: delay for disk I/O [30 msec] 66 | ;cpd2: decoupling according to sequence defined by cpdprg2 67 | ;pcpd2: f2 channel - 90 degree pulse for decoupling sequence 68 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/1/scon: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytik GmbH 5 | ##OWNER= kuchel 6 | $$ Thu Nov 1 18:52:02 2001 EST (UT+10h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/jr011101b/1/scon 8 | ##$BLKPA= (0..15) 9 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 | ##$BLKTR= (0..15) 11 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 12 | ##$DE1= 3 13 | ##$DE2= 1 14 | ##$DEADC= 3 15 | ##$DEPA= 0.5 16 | ##$DERX= 2 17 | ##$PHASP4= (0..15) 18 | 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 19 | ##$PHASPR= (0..15) 20 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 21 | ##$SHAPPR= (0..15) 22 | 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 23 | ##END= 24 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/10/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\10\acqu <-- tarantula /v/data/kuchel/nmr/jr011101b/10 acqu 2 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\10\acqum <-- tarantula /v/data/kuchel/nmr/jr011101b/10 acqum 3 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\10\acqums <-- tarantula /v/data/kuchel/nmr/jr011101b/10 acqums 4 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\10\acqus <-- tarantula /v/data/kuchel/nmr/jr011101b/10 acqus 5 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\10\cpdprg2 <-- tarantula /v/data/kuchel/nmr/jr011101b/10 cpdprg2 6 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\10\fid <-- tarantula /v/data/kuchel/nmr/jr011101b/10 fid 7 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\10\format.temp <-- tarantula /v/data/kuchel/nmr/jr011101b/10 format.temp 8 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\10\pulseprogram <-- tarantula /v/data/kuchel/nmr/jr011101b/10 pulseprogram 9 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\10\scon <-- tarantula /v/data/kuchel/nmr/jr011101b/10 scon 10 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/10/acqum: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/10/acqums: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/10/cpdprg2: -------------------------------------------------------------------------------- 1 | 1 pcpd*3:180 2 | pcpd*4:0 3 | pcpd*2:180 4 | pcpd*3:0 5 | pcpd :180 6 | pcpd*2:0 7 | pcpd*4:180 8 | pcpd*2:0 9 | pcpd*3:180 10 | 2 pcpd*3:0 11 | pcpd*4:180 12 | pcpd*2:0 13 | pcpd*3:180 14 | pcpd :0 15 | pcpd*2:180 16 | pcpd*4:0 17 | pcpd*2:180 18 | pcpd*3:0 19 | lo to 2 times 2 20 | 3 pcpd*3:180 21 | pcpd*4:0 22 | pcpd*2:180 23 | pcpd*3:0 24 | pcpd :180 25 | pcpd*2:0 26 | pcpd*4:180 27 | pcpd*2:0 28 | pcpd*3:180 29 | jump to 1 30 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/10/fid: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/10/fid -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/10/pdata/1/1i: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/10/pdata/1/1i -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/10/pdata/1/1r: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/10/pdata/1/1r -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/10/pdata/1/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\10\pdata\1\1i <-- tarantula /v/data/kuchel/nmr/jr011101b/10/pdata/1 1i 2 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\10\pdata\1\1r <-- tarantula /v/data/kuchel/nmr/jr011101b/10/pdata/1 1r 3 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\10\pdata\1\meta <-- tarantula /v/data/kuchel/nmr/jr011101b/10/pdata/1 meta 4 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\10\pdata\1\meta.ext <-- tarantula /v/data/kuchel/nmr/jr011101b/10/pdata/1 meta.ext 5 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\10\pdata\1\outd <-- tarantula /v/data/kuchel/nmr/jr011101b/10/pdata/1 outd 6 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\10\pdata\1\proc <-- tarantula /v/data/kuchel/nmr/jr011101b/10/pdata/1 proc 7 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\10\pdata\1\procs <-- tarantula /v/data/kuchel/nmr/jr011101b/10/pdata/1 procs 8 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/10/pdata/1/outd: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= root 6 | $$ Wed Mar 22 13:59:00 2000 EST (UT+10h) shimtest@bio600 7 | $$ /v/data/shimtest/nmr/glctnp/15/pdata/1/outd 8 | ##$CURPLOT= 9 | ##$CURPRIN= <$laserjet> 10 | ##$DFORMAT= 11 | ##$LAYOUT= <> 12 | ##$LFORMAT= 13 | ##$PFORMAT= 14 | ##$SURQMSG= 1 15 | ##END= 16 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/10/pdata/1/proc: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytische Messtechnik GmbH 5 | ##OWNER= guest 6 | $$ Fri Nov 2 16:08:49 2001 EST (UT-10h) kuchel@tarantula 7 | $$ /u/exp/stan/nmr/par/tmpmefp/proc 8 | ##$ABSF1= 10 9 | ##$ABSF2= 0 10 | ##$ABSG= 5 11 | ##$ABSL= 3 12 | ##$ALPHA= 0 13 | ##$AQORDER= 0 14 | ##$ASSFAC= 0 15 | ##$ASSFACI= 0 16 | ##$ASSFACX= 0 17 | ##$ASSWID= 0 18 | ##$AUNMP= 19 | ##$AZFE= 0.1 20 | ##$AZFW= 0.1 21 | ##$BCFW= 0 22 | ##$BC_mod= 2 23 | ##$BYTORDP= 1 24 | ##$COROFFS= 0 25 | ##$DATMOD= 1 26 | ##$DC= 2 27 | ##$DFILT= <> 28 | ##$DTYPP= 0 29 | ##$FCOR= 0.5 30 | ##$FT_mod= 4 31 | ##$GAMMA= 1 32 | ##$GB= 0 33 | ##$INTBC= 1 34 | ##$INTSCL= 1 35 | ##$ISEN= 128 36 | ##$LB= 6 37 | ##$LEV0= 0 38 | ##$LPBIN= 0 39 | ##$MAXI= 10000 40 | ##$MC2= 0 41 | ##$MEAN= 0 42 | ##$ME_mod= 0 43 | ##$MI= 0 44 | ##$NCOEF= 0 45 | ##$NC_proc= 0 46 | ##$NLEV= 6 47 | ##$NOISF1= 0 48 | ##$NOISF2= 0 49 | ##$NSP= 1 50 | ##$NTH_PF= 0 51 | ##$NTH_PI= 0 52 | ##$NZP= 0 53 | ##$OFFSET= 200.547 54 | ##$PC= 1 55 | ##$PHC0= -76.55835 56 | ##$PHC1= -69.6 57 | ##$PH_mod= 0 58 | ##$PKNL= yes 59 | ##$PPARMOD= 0 60 | ##$PSCAL= 0 61 | ##$PSIGN= 0 62 | ##$REVERSE= no 63 | ##$SF= 150.902727693172 64 | ##$SI= 32768 65 | ##$SIGF1= 0 66 | ##$SIGF2= 0 67 | ##$SINO= 400 68 | ##$SIOLD= 32768 69 | ##$SREGLST= <1H.CDCl3> 70 | ##$SSB= 3 71 | ##$STSI= 0 72 | ##$STSR= 0 73 | ##$SW_p= 30303.0303030303 74 | ##$SYMM= 0 75 | ##$S_DEV= 0 76 | ##$TDeff= 0 77 | ##$TDoff= 0 78 | ##$TI= <> 79 | ##$TILT= no 80 | ##$TM1= 0 81 | ##$TM2= 0 82 | ##$TOPLEV= 0 83 | ##$USERP1= 84 | ##$USERP2= 85 | ##$USERP3= 86 | ##$USERP4= 87 | ##$USERP5= 88 | ##$WDW= 0 89 | ##$XDIM= 8192 90 | ##$YMAX_p= 0 91 | ##$YMIN_p= 0 92 | ##END= 93 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/10/pulseprogram: -------------------------------------------------------------------------------- 1 | # 1 "/u/exp/stan/nmr/lists/pp/zgig.bb" 2 | ;zgig.bb 3 | ;avance-version 4 | ;1D sequence with inverse gated decoupling 5 | 6 | 7 | 8 | # 1 "/u/exp/stan/nmr/lists/pp//Avance.incl" 9 | ;Avance.incl 10 | ; 11 | ;version 99/08/02 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | 37 | 38 | 39 | 40 | 41 | # 7 "/u/exp/stan/nmr/lists/pp/zgig.bb" 42 | 43 | 44 | 45 | "d11=30m" 46 | 47 | 48 | 1 ze 49 | d11 pl12:f2 50 | 2 d1 do:f2 51 | p1 ph1 52 | go=2 ph31 cpd2:f2 53 | wr #0 54 | d11 do:f2 55 | exit 56 | 57 | ph1=0 2 2 0 1 3 3 1 58 | ph31=0 2 2 0 1 3 3 1 59 | 60 | 61 | ;pl1 : f1 channel - power level for pulse (default) 62 | ;pl12: f2 channel - power level for CPD/BB decoupling 63 | ;p1 : f1 channel - high power pulse 64 | ;d1 : relaxation delay; 1-5 * T1 65 | ;d11: delay for disk I/O [30 msec] 66 | ;cpd2: decoupling according to sequence defined by cpdprg2 67 | ;pcpd2: f2 channel - 90 degree pulse for decoupling sequence 68 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/10/scon: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytik GmbH 5 | ##OWNER= kuchel 6 | $$ Thu Nov 1 20:53:12 2001 EST (UT+10h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/jr011101b/10/scon 8 | ##$BLKPA= (0..15) 9 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 | ##$BLKTR= (0..15) 11 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 12 | ##$DE1= 3 13 | ##$DE2= 1 14 | ##$DEADC= 3 15 | ##$DEPA= 0.5 16 | ##$DERX= 2 17 | ##$PHASP4= (0..15) 18 | 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 19 | ##$PHASPR= (0..15) 20 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 21 | ##$SHAPPR= (0..15) 22 | 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 23 | ##END= 24 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/11/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\11\acqu <-- tarantula /v/data/kuchel/nmr/jr011101b/11 acqu 2 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\11\acqum <-- tarantula /v/data/kuchel/nmr/jr011101b/11 acqum 3 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\11\acqums <-- tarantula /v/data/kuchel/nmr/jr011101b/11 acqums 4 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\11\acqus <-- tarantula /v/data/kuchel/nmr/jr011101b/11 acqus 5 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\11\cpdprg2 <-- tarantula /v/data/kuchel/nmr/jr011101b/11 cpdprg2 6 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\11\fid <-- tarantula /v/data/kuchel/nmr/jr011101b/11 fid 7 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\11\format.temp <-- tarantula /v/data/kuchel/nmr/jr011101b/11 format.temp 8 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\11\pulseprogram <-- tarantula /v/data/kuchel/nmr/jr011101b/11 pulseprogram 9 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\11\scon <-- tarantula /v/data/kuchel/nmr/jr011101b/11 scon 10 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/11/acqum: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/11/acqums: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/11/cpdprg2: -------------------------------------------------------------------------------- 1 | 1 pcpd*3:180 2 | pcpd*4:0 3 | pcpd*2:180 4 | pcpd*3:0 5 | pcpd :180 6 | pcpd*2:0 7 | pcpd*4:180 8 | pcpd*2:0 9 | pcpd*3:180 10 | 2 pcpd*3:0 11 | pcpd*4:180 12 | pcpd*2:0 13 | pcpd*3:180 14 | pcpd :0 15 | pcpd*2:180 16 | pcpd*4:0 17 | pcpd*2:180 18 | pcpd*3:0 19 | lo to 2 times 2 20 | 3 pcpd*3:180 21 | pcpd*4:0 22 | pcpd*2:180 23 | pcpd*3:0 24 | pcpd :180 25 | pcpd*2:0 26 | pcpd*4:180 27 | pcpd*2:0 28 | pcpd*3:180 29 | jump to 1 30 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/11/fid: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/11/fid -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/11/pdata/1/1i: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/11/pdata/1/1i -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/11/pdata/1/1r: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/11/pdata/1/1r -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/11/pdata/1/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\11\pdata\1\1i <-- tarantula /v/data/kuchel/nmr/jr011101b/11/pdata/1 1i 2 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\11\pdata\1\1r <-- tarantula /v/data/kuchel/nmr/jr011101b/11/pdata/1 1r 3 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\11\pdata\1\meta <-- tarantula /v/data/kuchel/nmr/jr011101b/11/pdata/1 meta 4 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\11\pdata\1\meta.ext <-- tarantula /v/data/kuchel/nmr/jr011101b/11/pdata/1 meta.ext 5 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\11\pdata\1\outd <-- tarantula /v/data/kuchel/nmr/jr011101b/11/pdata/1 outd 6 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\11\pdata\1\proc <-- tarantula /v/data/kuchel/nmr/jr011101b/11/pdata/1 proc 7 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\11\pdata\1\procs <-- tarantula /v/data/kuchel/nmr/jr011101b/11/pdata/1 procs 8 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/11/pdata/1/outd: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= root 6 | $$ Wed Mar 22 13:59:00 2000 EST (UT+10h) shimtest@bio600 7 | $$ /v/data/shimtest/nmr/glctnp/15/pdata/1/outd 8 | ##$CURPLOT= 9 | ##$CURPRIN= <$laserjet> 10 | ##$DFORMAT= 11 | ##$LAYOUT= <> 12 | ##$LFORMAT= 13 | ##$PFORMAT= 14 | ##$SURQMSG= 1 15 | ##END= 16 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/11/pulseprogram: -------------------------------------------------------------------------------- 1 | # 1 "/u/exp/stan/nmr/lists/pp/zgig.bb" 2 | ;zgig.bb 3 | ;avance-version 4 | ;1D sequence with inverse gated decoupling 5 | 6 | 7 | 8 | # 1 "/u/exp/stan/nmr/lists/pp//Avance.incl" 9 | ;Avance.incl 10 | ; 11 | ;version 99/08/02 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | 37 | 38 | 39 | 40 | 41 | # 7 "/u/exp/stan/nmr/lists/pp/zgig.bb" 42 | 43 | 44 | 45 | "d11=30m" 46 | 47 | 48 | 1 ze 49 | d11 pl12:f2 50 | 2 d1 do:f2 51 | p1 ph1 52 | go=2 ph31 cpd2:f2 53 | wr #0 54 | d11 do:f2 55 | exit 56 | 57 | ph1=0 2 2 0 1 3 3 1 58 | ph31=0 2 2 0 1 3 3 1 59 | 60 | 61 | ;pl1 : f1 channel - power level for pulse (default) 62 | ;pl12: f2 channel - power level for CPD/BB decoupling 63 | ;p1 : f1 channel - high power pulse 64 | ;d1 : relaxation delay; 1-5 * T1 65 | ;d11: delay for disk I/O [30 msec] 66 | ;cpd2: decoupling according to sequence defined by cpdprg2 67 | ;pcpd2: f2 channel - 90 degree pulse for decoupling sequence 68 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/11/scon: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytik GmbH 5 | ##OWNER= kuchel 6 | $$ Thu Nov 1 21:03:31 2001 EST (UT+10h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/jr011101b/11/scon 8 | ##$BLKPA= (0..15) 9 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 | ##$BLKTR= (0..15) 11 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 12 | ##$DE1= 3 13 | ##$DE2= 1 14 | ##$DEADC= 3 15 | ##$DEPA= 0.5 16 | ##$DERX= 2 17 | ##$PHASP4= (0..15) 18 | 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 19 | ##$PHASPR= (0..15) 20 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 21 | ##$SHAPPR= (0..15) 22 | 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 23 | ##END= 24 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/12/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\12\acqu <-- tarantula /v/data/kuchel/nmr/jr011101b/12 acqu 2 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\12\acqum <-- tarantula /v/data/kuchel/nmr/jr011101b/12 acqum 3 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\12\acqums <-- tarantula /v/data/kuchel/nmr/jr011101b/12 acqums 4 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\12\acqus <-- tarantula /v/data/kuchel/nmr/jr011101b/12 acqus 5 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\12\fid <-- tarantula /v/data/kuchel/nmr/jr011101b/12 fid 6 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\12\format.temp <-- tarantula /v/data/kuchel/nmr/jr011101b/12 format.temp 7 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\12\pulseprogram <-- tarantula /v/data/kuchel/nmr/jr011101b/12 pulseprogram 8 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\12\scon <-- tarantula /v/data/kuchel/nmr/jr011101b/12 scon 9 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/12/acqum: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/12/acqums: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/12/fid: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/12/fid -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/12/pdata/1/1i: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/12/pdata/1/1i -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/12/pdata/1/1r: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/12/pdata/1/1r -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/12/pdata/1/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\12\pdata\1\1i <-- tarantula /v/data/kuchel/nmr/jr011101b/12/pdata/1 1i 2 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\12\pdata\1\1r <-- tarantula /v/data/kuchel/nmr/jr011101b/12/pdata/1 1r 3 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\12\pdata\1\meta <-- tarantula /v/data/kuchel/nmr/jr011101b/12/pdata/1 meta 4 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\12\pdata\1\meta.ext <-- tarantula /v/data/kuchel/nmr/jr011101b/12/pdata/1 meta.ext 5 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\12\pdata\1\outd <-- tarantula /v/data/kuchel/nmr/jr011101b/12/pdata/1 outd 6 | 101.11.05 11:58 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\12\pdata\1\proc <-- tarantula /v/data/kuchel/nmr/jr011101b/12/pdata/1 proc 7 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\12\pdata\1\procs <-- tarantula /v/data/kuchel/nmr/jr011101b/12/pdata/1 procs 8 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/12/pdata/1/outd: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= root 6 | $$ Fri Apr 7 10:05:57 2000 EST (UT+11h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/rmcsetest/1/pdata/1/outd 8 | ##$CURPLOT= 9 | ##$CURPRIN= <$laserjet> 10 | ##$DFORMAT= 11 | ##$LAYOUT= <> 12 | ##$LFORMAT= 13 | ##$PFORMAT= 14 | ##$SURQMSG= 1 15 | ##END= 16 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/12/pulseprogram: -------------------------------------------------------------------------------- 1 | # 1 "/u/exp/stan/nmr/lists/pp/zgprse.bb" 2 | ;zgprse.bb 3 | ;avance-version 4 | ;1D spin echo with presaturation 5 | 6 | 7 | 8 | # 1 "/u/exp/stan/nmr/lists/pp//Avance.incl" 9 | ;Avance.incl 10 | ; 11 | ;version 99/08/02 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | 37 | 38 | 39 | 40 | 41 | # 7 "/u/exp/stan/nmr/lists/pp/zgprse.bb" 42 | 43 | 44 | "p2=p1*2" 45 | 46 | "d12=20u" 47 | "d13=3u" 48 | "d2=1s/(cnst2*2)" 49 | 50 | 1 ze 51 | 2 d12 pl9:f1 52 | d1 cw:f1 53 | d13 do:f1 54 | d12 pl1:f1 55 | p1 ph1 56 | d2 57 | p2 ph1 58 | d2 59 | go=2 ph31 60 | wr #0 61 | exit 62 | 63 | 64 | ph1=0 0 1 1 2 2 3 3 65 | ;ph2=0 2 0 2 1 3 1 3 66 | ph31=0 0 1 1 2 2 3 3 67 | 68 | 69 | ;pl1 : f1 channel - power level for pulse (default) 70 | ;p1 : f1 channel - 90 degree high power pulse 71 | ;p2 : f1 channel - 180 degree high power pulse 72 | ;p19: power for presaturation 73 | ;d1 : relaxation delay; 1-5 * T1 74 | ;d2 : 1/(2J)HH 75 | ;cnst2: = J(HH) 76 | ;NS: 8 * n 77 | 78 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/12/scon: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytik GmbH 5 | ##OWNER= kuchel 6 | $$ Thu Nov 1 21:25:00 2001 EST (UT+10h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/jr011101b/12/scon 8 | ##$BLKPA= (0..15) 9 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 | ##$BLKTR= (0..15) 11 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 12 | ##$DE1= 3 13 | ##$DE2= 1 14 | ##$DEADC= 3 15 | ##$DEPA= 0.5 16 | ##$DERX= 2 17 | ##$PHASP4= (0..15) 18 | 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 19 | ##$PHASPR= (0..15) 20 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 21 | ##$SHAPPR= (0..15) 22 | 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 23 | ##END= 24 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/13/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\13\acqu <-- tarantula /v/data/kuchel/nmr/jr011101b/13 acqu 2 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\13\acqum <-- tarantula /v/data/kuchel/nmr/jr011101b/13 acqum 3 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\13\acqums <-- tarantula /v/data/kuchel/nmr/jr011101b/13 acqums 4 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\13\acqus <-- tarantula /v/data/kuchel/nmr/jr011101b/13 acqus 5 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\13\cpdprg2 <-- tarantula /v/data/kuchel/nmr/jr011101b/13 cpdprg2 6 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\13\fid <-- tarantula /v/data/kuchel/nmr/jr011101b/13 fid 7 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\13\format.temp <-- tarantula /v/data/kuchel/nmr/jr011101b/13 format.temp 8 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\13\pulseprogram <-- tarantula /v/data/kuchel/nmr/jr011101b/13 pulseprogram 9 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\13\scon <-- tarantula /v/data/kuchel/nmr/jr011101b/13 scon 10 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/13/acqum: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/13/acqums: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/13/cpdprg2: -------------------------------------------------------------------------------- 1 | 1 pcpd*3:180 2 | pcpd*4:0 3 | pcpd*2:180 4 | pcpd*3:0 5 | pcpd :180 6 | pcpd*2:0 7 | pcpd*4:180 8 | pcpd*2:0 9 | pcpd*3:180 10 | 2 pcpd*3:0 11 | pcpd*4:180 12 | pcpd*2:0 13 | pcpd*3:180 14 | pcpd :0 15 | pcpd*2:180 16 | pcpd*4:0 17 | pcpd*2:180 18 | pcpd*3:0 19 | lo to 2 times 2 20 | 3 pcpd*3:180 21 | pcpd*4:0 22 | pcpd*2:180 23 | pcpd*3:0 24 | pcpd :180 25 | pcpd*2:0 26 | pcpd*4:180 27 | pcpd*2:0 28 | pcpd*3:180 29 | jump to 1 30 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/13/fid: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/13/fid -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/13/pdata/1/1i: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/13/pdata/1/1i -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/13/pdata/1/1r: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/13/pdata/1/1r -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/13/pdata/1/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\13\pdata\1\1i <-- tarantula /v/data/kuchel/nmr/jr011101b/13/pdata/1 1i 2 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\13\pdata\1\1r <-- tarantula /v/data/kuchel/nmr/jr011101b/13/pdata/1 1r 3 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\13\pdata\1\meta <-- tarantula /v/data/kuchel/nmr/jr011101b/13/pdata/1 meta 4 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\13\pdata\1\meta.ext <-- tarantula /v/data/kuchel/nmr/jr011101b/13/pdata/1 meta.ext 5 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\13\pdata\1\outd <-- tarantula /v/data/kuchel/nmr/jr011101b/13/pdata/1 outd 6 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\13\pdata\1\proc <-- tarantula /v/data/kuchel/nmr/jr011101b/13/pdata/1 proc 7 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\13\pdata\1\procs <-- tarantula /v/data/kuchel/nmr/jr011101b/13/pdata/1 procs 8 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/13/pdata/1/outd: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= root 6 | $$ Wed Mar 22 13:59:00 2000 EST (UT+10h) shimtest@bio600 7 | $$ /v/data/shimtest/nmr/glctnp/15/pdata/1/outd 8 | ##$CURPLOT= 9 | ##$CURPRIN= <$laserjet> 10 | ##$DFORMAT= 11 | ##$LAYOUT= <> 12 | ##$LFORMAT= 13 | ##$PFORMAT= 14 | ##$SURQMSG= 1 15 | ##END= 16 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/13/pdata/1/proc: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytische Messtechnik GmbH 5 | ##OWNER= guest 6 | $$ Fri Nov 2 16:08:49 2001 EST (UT-10h) kuchel@tarantula 7 | $$ /u/exp/stan/nmr/par/tmpmefp/proc 8 | ##$ABSF1= 10 9 | ##$ABSF2= 0 10 | ##$ABSG= 5 11 | ##$ABSL= 3 12 | ##$ALPHA= 0 13 | ##$AQORDER= 0 14 | ##$ASSFAC= 0 15 | ##$ASSFACI= 0 16 | ##$ASSFACX= 0 17 | ##$ASSWID= 0 18 | ##$AUNMP= 19 | ##$AZFE= 0.1 20 | ##$AZFW= 0.1 21 | ##$BCFW= 0 22 | ##$BC_mod= 2 23 | ##$BYTORDP= 1 24 | ##$COROFFS= 0 25 | ##$DATMOD= 1 26 | ##$DC= 2 27 | ##$DFILT= <> 28 | ##$DTYPP= 0 29 | ##$FCOR= 0.5 30 | ##$FT_mod= 4 31 | ##$GAMMA= 1 32 | ##$GB= 0 33 | ##$INTBC= 1 34 | ##$INTSCL= 1 35 | ##$ISEN= 128 36 | ##$LB= 6 37 | ##$LEV0= 0 38 | ##$LPBIN= 0 39 | ##$MAXI= 10000 40 | ##$MC2= 0 41 | ##$MEAN= 0 42 | ##$ME_mod= 0 43 | ##$MI= 0 44 | ##$NCOEF= 0 45 | ##$NC_proc= 0 46 | ##$NLEV= 6 47 | ##$NOISF1= 0 48 | ##$NOISF2= 0 49 | ##$NSP= 1 50 | ##$NTH_PF= 0 51 | ##$NTH_PI= 0 52 | ##$NZP= 0 53 | ##$OFFSET= 200.547 54 | ##$PC= 1 55 | ##$PHC0= -76.55835 56 | ##$PHC1= -69.6 57 | ##$PH_mod= 0 58 | ##$PKNL= yes 59 | ##$PPARMOD= 0 60 | ##$PSCAL= 0 61 | ##$PSIGN= 0 62 | ##$REVERSE= no 63 | ##$SF= 150.902727693172 64 | ##$SI= 32768 65 | ##$SIGF1= 0 66 | ##$SIGF2= 0 67 | ##$SINO= 400 68 | ##$SIOLD= 32768 69 | ##$SREGLST= <1H.CDCl3> 70 | ##$SSB= 3 71 | ##$STSI= 0 72 | ##$STSR= 0 73 | ##$SW_p= 30303.0303030303 74 | ##$SYMM= 0 75 | ##$S_DEV= 0 76 | ##$TDeff= 0 77 | ##$TDoff= 0 78 | ##$TI= <> 79 | ##$TILT= no 80 | ##$TM1= 0 81 | ##$TM2= 0 82 | ##$TOPLEV= 0 83 | ##$USERP1= 84 | ##$USERP2= 85 | ##$USERP3= 86 | ##$USERP4= 87 | ##$USERP5= 88 | ##$WDW= 0 89 | ##$XDIM= 8192 90 | ##$YMAX_p= 0 91 | ##$YMIN_p= 0 92 | ##END= 93 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/13/pulseprogram: -------------------------------------------------------------------------------- 1 | # 1 "/u/exp/stan/nmr/lists/pp/zgig.bb" 2 | ;zgig.bb 3 | ;avance-version 4 | ;1D sequence with inverse gated decoupling 5 | 6 | 7 | 8 | # 1 "/u/exp/stan/nmr/lists/pp//Avance.incl" 9 | ;Avance.incl 10 | ; 11 | ;version 99/08/02 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | 37 | 38 | 39 | 40 | 41 | # 7 "/u/exp/stan/nmr/lists/pp/zgig.bb" 42 | 43 | 44 | 45 | "d11=30m" 46 | 47 | 48 | 1 ze 49 | d11 pl12:f2 50 | 2 d1 do:f2 51 | p1 ph1 52 | go=2 ph31 cpd2:f2 53 | wr #0 54 | d11 do:f2 55 | exit 56 | 57 | ph1=0 2 2 0 1 3 3 1 58 | ph31=0 2 2 0 1 3 3 1 59 | 60 | 61 | ;pl1 : f1 channel - power level for pulse (default) 62 | ;pl12: f2 channel - power level for CPD/BB decoupling 63 | ;p1 : f1 channel - high power pulse 64 | ;d1 : relaxation delay; 1-5 * T1 65 | ;d11: delay for disk I/O [30 msec] 66 | ;cpd2: decoupling according to sequence defined by cpdprg2 67 | ;pcpd2: f2 channel - 90 degree pulse for decoupling sequence 68 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/13/scon: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytik GmbH 5 | ##OWNER= kuchel 6 | $$ Thu Nov 1 21:33:36 2001 EST (UT+10h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/jr011101b/13/scon 8 | ##$BLKPA= (0..15) 9 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 | ##$BLKTR= (0..15) 11 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 12 | ##$DE1= 3 13 | ##$DE2= 1 14 | ##$DEADC= 3 15 | ##$DEPA= 0.5 16 | ##$DERX= 2 17 | ##$PHASP4= (0..15) 18 | 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 19 | ##$PHASPR= (0..15) 20 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 21 | ##$SHAPPR= (0..15) 22 | 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 23 | ##END= 24 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/14/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\14\acqu <-- tarantula /v/data/kuchel/nmr/jr011101b/14 acqu 2 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\14\acqum <-- tarantula /v/data/kuchel/nmr/jr011101b/14 acqum 3 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\14\acqums <-- tarantula /v/data/kuchel/nmr/jr011101b/14 acqums 4 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\14\acqus <-- tarantula /v/data/kuchel/nmr/jr011101b/14 acqus 5 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\14\cpdprg2 <-- tarantula /v/data/kuchel/nmr/jr011101b/14 cpdprg2 6 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\14\fid <-- tarantula /v/data/kuchel/nmr/jr011101b/14 fid 7 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\14\format.temp <-- tarantula /v/data/kuchel/nmr/jr011101b/14 format.temp 8 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\14\pulseprogram <-- tarantula /v/data/kuchel/nmr/jr011101b/14 pulseprogram 9 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\14\scon <-- tarantula /v/data/kuchel/nmr/jr011101b/14 scon 10 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/14/acqum: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/14/acqums: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/14/cpdprg2: -------------------------------------------------------------------------------- 1 | 1 pcpd*3:180 2 | pcpd*4:0 3 | pcpd*2:180 4 | pcpd*3:0 5 | pcpd :180 6 | pcpd*2:0 7 | pcpd*4:180 8 | pcpd*2:0 9 | pcpd*3:180 10 | 2 pcpd*3:0 11 | pcpd*4:180 12 | pcpd*2:0 13 | pcpd*3:180 14 | pcpd :0 15 | pcpd*2:180 16 | pcpd*4:0 17 | pcpd*2:180 18 | pcpd*3:0 19 | lo to 2 times 2 20 | 3 pcpd*3:180 21 | pcpd*4:0 22 | pcpd*2:180 23 | pcpd*3:0 24 | pcpd :180 25 | pcpd*2:0 26 | pcpd*4:180 27 | pcpd*2:0 28 | pcpd*3:180 29 | jump to 1 30 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/14/fid: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/14/fid -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/14/pdata/1/1i: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/14/pdata/1/1i -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/14/pdata/1/1r: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/14/pdata/1/1r -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/14/pdata/1/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\14\pdata\1\1i <-- tarantula /v/data/kuchel/nmr/jr011101b/14/pdata/1 1i 2 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\14\pdata\1\1r <-- tarantula /v/data/kuchel/nmr/jr011101b/14/pdata/1 1r 3 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\14\pdata\1\meta <-- tarantula /v/data/kuchel/nmr/jr011101b/14/pdata/1 meta 4 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\14\pdata\1\meta.ext <-- tarantula /v/data/kuchel/nmr/jr011101b/14/pdata/1 meta.ext 5 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\14\pdata\1\outd <-- tarantula /v/data/kuchel/nmr/jr011101b/14/pdata/1 outd 6 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\14\pdata\1\proc <-- tarantula /v/data/kuchel/nmr/jr011101b/14/pdata/1 proc 7 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\14\pdata\1\procs <-- tarantula /v/data/kuchel/nmr/jr011101b/14/pdata/1 procs 8 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/14/pdata/1/outd: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= root 6 | $$ Wed Mar 22 13:59:00 2000 EST (UT+10h) shimtest@bio600 7 | $$ /v/data/shimtest/nmr/glctnp/15/pdata/1/outd 8 | ##$CURPLOT= 9 | ##$CURPRIN= <$laserjet> 10 | ##$DFORMAT= 11 | ##$LAYOUT= <> 12 | ##$LFORMAT= 13 | ##$PFORMAT= 14 | ##$SURQMSG= 1 15 | ##END= 16 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/14/pulseprogram: -------------------------------------------------------------------------------- 1 | # 1 "/u/exp/stan/nmr/lists/pp/zgig.bb" 2 | ;zgig.bb 3 | ;avance-version 4 | ;1D sequence with inverse gated decoupling 5 | 6 | 7 | 8 | # 1 "/u/exp/stan/nmr/lists/pp//Avance.incl" 9 | ;Avance.incl 10 | ; 11 | ;version 99/08/02 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | 37 | 38 | 39 | 40 | 41 | # 7 "/u/exp/stan/nmr/lists/pp/zgig.bb" 42 | 43 | 44 | 45 | "d11=30m" 46 | 47 | 48 | 1 ze 49 | d11 pl12:f2 50 | 2 d1 do:f2 51 | p1 ph1 52 | go=2 ph31 cpd2:f2 53 | wr #0 54 | d11 do:f2 55 | exit 56 | 57 | ph1=0 2 2 0 1 3 3 1 58 | ph31=0 2 2 0 1 3 3 1 59 | 60 | 61 | ;pl1 : f1 channel - power level for pulse (default) 62 | ;pl12: f2 channel - power level for CPD/BB decoupling 63 | ;p1 : f1 channel - high power pulse 64 | ;d1 : relaxation delay; 1-5 * T1 65 | ;d11: delay for disk I/O [30 msec] 66 | ;cpd2: decoupling according to sequence defined by cpdprg2 67 | ;pcpd2: f2 channel - 90 degree pulse for decoupling sequence 68 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/14/scon: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytik GmbH 5 | ##OWNER= kuchel 6 | $$ Thu Nov 1 21:43:55 2001 EST (UT+10h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/jr011101b/14/scon 8 | ##$BLKPA= (0..15) 9 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 | ##$BLKTR= (0..15) 11 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 12 | ##$DE1= 3 13 | ##$DE2= 1 14 | ##$DEADC= 3 15 | ##$DEPA= 0.5 16 | ##$DERX= 2 17 | ##$PHASP4= (0..15) 18 | 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 19 | ##$PHASPR= (0..15) 20 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 21 | ##$SHAPPR= (0..15) 22 | 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 23 | ##END= 24 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/15/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\15\acqu <-- tarantula /v/data/kuchel/nmr/jr011101b/15 acqu 2 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\15\acqum <-- tarantula /v/data/kuchel/nmr/jr011101b/15 acqum 3 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\15\acqums <-- tarantula /v/data/kuchel/nmr/jr011101b/15 acqums 4 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\15\acqus <-- tarantula /v/data/kuchel/nmr/jr011101b/15 acqus 5 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\15\fid <-- tarantula /v/data/kuchel/nmr/jr011101b/15 fid 6 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\15\format.temp <-- tarantula /v/data/kuchel/nmr/jr011101b/15 format.temp 7 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\15\pulseprogram <-- tarantula /v/data/kuchel/nmr/jr011101b/15 pulseprogram 8 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\15\scon <-- tarantula /v/data/kuchel/nmr/jr011101b/15 scon 9 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/15/acqum: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/15/acqums: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/15/fid: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/15/fid -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/15/pdata/1/1i: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/15/pdata/1/1i -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/15/pdata/1/1r: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/15/pdata/1/1r -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/15/pdata/1/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\15\pdata\1\1i <-- tarantula /v/data/kuchel/nmr/jr011101b/15/pdata/1 1i 2 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\15\pdata\1\1r <-- tarantula /v/data/kuchel/nmr/jr011101b/15/pdata/1 1r 3 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\15\pdata\1\meta <-- tarantula /v/data/kuchel/nmr/jr011101b/15/pdata/1 meta 4 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\15\pdata\1\meta.ext <-- tarantula /v/data/kuchel/nmr/jr011101b/15/pdata/1 meta.ext 5 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\15\pdata\1\outd <-- tarantula /v/data/kuchel/nmr/jr011101b/15/pdata/1 outd 6 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\15\pdata\1\proc <-- tarantula /v/data/kuchel/nmr/jr011101b/15/pdata/1 proc 7 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\15\pdata\1\procs <-- tarantula /v/data/kuchel/nmr/jr011101b/15/pdata/1 procs 8 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/15/pdata/1/outd: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= root 6 | $$ Fri Apr 7 10:05:57 2000 EST (UT+11h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/rmcsetest/1/pdata/1/outd 8 | ##$CURPLOT= 9 | ##$CURPRIN= <$laserjet> 10 | ##$DFORMAT= 11 | ##$LAYOUT= <> 12 | ##$LFORMAT= 13 | ##$PFORMAT= 14 | ##$SURQMSG= 1 15 | ##END= 16 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/15/pulseprogram: -------------------------------------------------------------------------------- 1 | # 1 "/u/exp/stan/nmr/lists/pp/zgprse.bb" 2 | ;zgprse.bb 3 | ;avance-version 4 | ;1D spin echo with presaturation 5 | 6 | 7 | 8 | # 1 "/u/exp/stan/nmr/lists/pp//Avance.incl" 9 | ;Avance.incl 10 | ; 11 | ;version 99/08/02 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | 37 | 38 | 39 | 40 | 41 | # 7 "/u/exp/stan/nmr/lists/pp/zgprse.bb" 42 | 43 | 44 | "p2=p1*2" 45 | 46 | "d12=20u" 47 | "d13=3u" 48 | "d2=1s/(cnst2*2)" 49 | 50 | 1 ze 51 | 2 d12 pl9:f1 52 | d1 cw:f1 53 | d13 do:f1 54 | d12 pl1:f1 55 | p1 ph1 56 | d2 57 | p2 ph1 58 | d2 59 | go=2 ph31 60 | wr #0 61 | exit 62 | 63 | 64 | ph1=0 0 1 1 2 2 3 3 65 | ;ph2=0 2 0 2 1 3 1 3 66 | ph31=0 0 1 1 2 2 3 3 67 | 68 | 69 | ;pl1 : f1 channel - power level for pulse (default) 70 | ;p1 : f1 channel - 90 degree high power pulse 71 | ;p2 : f1 channel - 180 degree high power pulse 72 | ;p19: power for presaturation 73 | ;d1 : relaxation delay; 1-5 * T1 74 | ;d2 : 1/(2J)HH 75 | ;cnst2: = J(HH) 76 | ;NS: 8 * n 77 | 78 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/15/scon: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytik GmbH 5 | ##OWNER= kuchel 6 | $$ Thu Nov 1 22:05:24 2001 EST (UT+10h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/jr011101b/15/scon 8 | ##$BLKPA= (0..15) 9 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 | ##$BLKTR= (0..15) 11 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 12 | ##$DE1= 3 13 | ##$DE2= 1 14 | ##$DEADC= 3 15 | ##$DEPA= 0.5 16 | ##$DERX= 2 17 | ##$PHASP4= (0..15) 18 | 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 19 | ##$PHASPR= (0..15) 20 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 21 | ##$SHAPPR= (0..15) 22 | 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 23 | ##END= 24 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/16/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\16\acqu <-- tarantula /v/data/kuchel/nmr/jr011101b/16 acqu 2 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\16\acqum <-- tarantula /v/data/kuchel/nmr/jr011101b/16 acqum 3 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\16\acqums <-- tarantula /v/data/kuchel/nmr/jr011101b/16 acqums 4 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\16\acqus <-- tarantula /v/data/kuchel/nmr/jr011101b/16 acqus 5 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\16\cpdprg2 <-- tarantula /v/data/kuchel/nmr/jr011101b/16 cpdprg2 6 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\16\fid <-- tarantula /v/data/kuchel/nmr/jr011101b/16 fid 7 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\16\format.temp <-- tarantula /v/data/kuchel/nmr/jr011101b/16 format.temp 8 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\16\pulseprogram <-- tarantula /v/data/kuchel/nmr/jr011101b/16 pulseprogram 9 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\16\scon <-- tarantula /v/data/kuchel/nmr/jr011101b/16 scon 10 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/16/acqum: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/16/acqums: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/16/cpdprg2: -------------------------------------------------------------------------------- 1 | 1 pcpd*3:180 2 | pcpd*4:0 3 | pcpd*2:180 4 | pcpd*3:0 5 | pcpd :180 6 | pcpd*2:0 7 | pcpd*4:180 8 | pcpd*2:0 9 | pcpd*3:180 10 | 2 pcpd*3:0 11 | pcpd*4:180 12 | pcpd*2:0 13 | pcpd*3:180 14 | pcpd :0 15 | pcpd*2:180 16 | pcpd*4:0 17 | pcpd*2:180 18 | pcpd*3:0 19 | lo to 2 times 2 20 | 3 pcpd*3:180 21 | pcpd*4:0 22 | pcpd*2:180 23 | pcpd*3:0 24 | pcpd :180 25 | pcpd*2:0 26 | pcpd*4:180 27 | pcpd*2:0 28 | pcpd*3:180 29 | jump to 1 30 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/16/fid: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/16/fid -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/16/pdata/1/1i: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/16/pdata/1/1i -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/16/pdata/1/1r: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/16/pdata/1/1r -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/16/pdata/1/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\16\pdata\1\1i <-- tarantula /v/data/kuchel/nmr/jr011101b/16/pdata/1 1i 2 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\16\pdata\1\1r <-- tarantula /v/data/kuchel/nmr/jr011101b/16/pdata/1 1r 3 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\16\pdata\1\meta <-- tarantula /v/data/kuchel/nmr/jr011101b/16/pdata/1 meta 4 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\16\pdata\1\meta.ext <-- tarantula /v/data/kuchel/nmr/jr011101b/16/pdata/1 meta.ext 5 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\16\pdata\1\outd <-- tarantula /v/data/kuchel/nmr/jr011101b/16/pdata/1 outd 6 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\16\pdata\1\proc <-- tarantula /v/data/kuchel/nmr/jr011101b/16/pdata/1 proc 7 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\16\pdata\1\procs <-- tarantula /v/data/kuchel/nmr/jr011101b/16/pdata/1 procs 8 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/16/pdata/1/outd: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= root 6 | $$ Wed Mar 22 13:59:00 2000 EST (UT+10h) shimtest@bio600 7 | $$ /v/data/shimtest/nmr/glctnp/15/pdata/1/outd 8 | ##$CURPLOT= 9 | ##$CURPRIN= <$laserjet> 10 | ##$DFORMAT= 11 | ##$LAYOUT= <> 12 | ##$LFORMAT= 13 | ##$PFORMAT= 14 | ##$SURQMSG= 1 15 | ##END= 16 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/16/pdata/1/proc: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytische Messtechnik GmbH 5 | ##OWNER= guest 6 | $$ Fri Nov 2 16:08:49 2001 EST (UT-10h) kuchel@tarantula 7 | $$ /u/exp/stan/nmr/par/tmpmefp/proc 8 | ##$ABSF1= 10 9 | ##$ABSF2= 0 10 | ##$ABSG= 5 11 | ##$ABSL= 3 12 | ##$ALPHA= 0 13 | ##$AQORDER= 0 14 | ##$ASSFAC= 0 15 | ##$ASSFACI= 0 16 | ##$ASSFACX= 0 17 | ##$ASSWID= 0 18 | ##$AUNMP= 19 | ##$AZFE= 0.1 20 | ##$AZFW= 0.1 21 | ##$BCFW= 0 22 | ##$BC_mod= 2 23 | ##$BYTORDP= 1 24 | ##$COROFFS= 0 25 | ##$DATMOD= 1 26 | ##$DC= 2 27 | ##$DFILT= <> 28 | ##$DTYPP= 0 29 | ##$FCOR= 0.5 30 | ##$FT_mod= 4 31 | ##$GAMMA= 1 32 | ##$GB= 0 33 | ##$INTBC= 1 34 | ##$INTSCL= 1 35 | ##$ISEN= 128 36 | ##$LB= 6 37 | ##$LEV0= 0 38 | ##$LPBIN= 0 39 | ##$MAXI= 10000 40 | ##$MC2= 0 41 | ##$MEAN= 0 42 | ##$ME_mod= 0 43 | ##$MI= 0 44 | ##$NCOEF= 0 45 | ##$NC_proc= 0 46 | ##$NLEV= 6 47 | ##$NOISF1= 0 48 | ##$NOISF2= 0 49 | ##$NSP= 1 50 | ##$NTH_PF= 0 51 | ##$NTH_PI= 0 52 | ##$NZP= 0 53 | ##$OFFSET= 200.547 54 | ##$PC= 1 55 | ##$PHC0= -76.55835 56 | ##$PHC1= -69.6 57 | ##$PH_mod= 0 58 | ##$PKNL= yes 59 | ##$PPARMOD= 0 60 | ##$PSCAL= 0 61 | ##$PSIGN= 0 62 | ##$REVERSE= no 63 | ##$SF= 150.902727693172 64 | ##$SI= 32768 65 | ##$SIGF1= 0 66 | ##$SIGF2= 0 67 | ##$SINO= 400 68 | ##$SIOLD= 32768 69 | ##$SREGLST= <1H.CDCl3> 70 | ##$SSB= 3 71 | ##$STSI= 0 72 | ##$STSR= 0 73 | ##$SW_p= 30303.0303030303 74 | ##$SYMM= 0 75 | ##$S_DEV= 0 76 | ##$TDeff= 0 77 | ##$TDoff= 0 78 | ##$TI= <> 79 | ##$TILT= no 80 | ##$TM1= 0 81 | ##$TM2= 0 82 | ##$TOPLEV= 0 83 | ##$USERP1= 84 | ##$USERP2= 85 | ##$USERP3= 86 | ##$USERP4= 87 | ##$USERP5= 88 | ##$WDW= 0 89 | ##$XDIM= 8192 90 | ##$YMAX_p= 0 91 | ##$YMIN_p= 0 92 | ##END= 93 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/16/pulseprogram: -------------------------------------------------------------------------------- 1 | # 1 "/u/exp/stan/nmr/lists/pp/zgig.bb" 2 | ;zgig.bb 3 | ;avance-version 4 | ;1D sequence with inverse gated decoupling 5 | 6 | 7 | 8 | # 1 "/u/exp/stan/nmr/lists/pp//Avance.incl" 9 | ;Avance.incl 10 | ; 11 | ;version 99/08/02 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | 37 | 38 | 39 | 40 | 41 | # 7 "/u/exp/stan/nmr/lists/pp/zgig.bb" 42 | 43 | 44 | 45 | "d11=30m" 46 | 47 | 48 | 1 ze 49 | d11 pl12:f2 50 | 2 d1 do:f2 51 | p1 ph1 52 | go=2 ph31 cpd2:f2 53 | wr #0 54 | d11 do:f2 55 | exit 56 | 57 | ph1=0 2 2 0 1 3 3 1 58 | ph31=0 2 2 0 1 3 3 1 59 | 60 | 61 | ;pl1 : f1 channel - power level for pulse (default) 62 | ;pl12: f2 channel - power level for CPD/BB decoupling 63 | ;p1 : f1 channel - high power pulse 64 | ;d1 : relaxation delay; 1-5 * T1 65 | ;d11: delay for disk I/O [30 msec] 66 | ;cpd2: decoupling according to sequence defined by cpdprg2 67 | ;pcpd2: f2 channel - 90 degree pulse for decoupling sequence 68 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/16/scon: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytik GmbH 5 | ##OWNER= kuchel 6 | $$ Thu Nov 1 22:14:00 2001 EST (UT+10h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/jr011101b/16/scon 8 | ##$BLKPA= (0..15) 9 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 | ##$BLKTR= (0..15) 11 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 12 | ##$DE1= 3 13 | ##$DE2= 1 14 | ##$DEADC= 3 15 | ##$DEPA= 0.5 16 | ##$DERX= 2 17 | ##$PHASP4= (0..15) 18 | 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 19 | ##$PHASPR= (0..15) 20 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 21 | ##$SHAPPR= (0..15) 22 | 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 23 | ##END= 24 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/17/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\17\acqu <-- tarantula /v/data/kuchel/nmr/jr011101b/17 acqu 2 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\17\acqum <-- tarantula /v/data/kuchel/nmr/jr011101b/17 acqum 3 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\17\acqums <-- tarantula /v/data/kuchel/nmr/jr011101b/17 acqums 4 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\17\acqus <-- tarantula /v/data/kuchel/nmr/jr011101b/17 acqus 5 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\17\cpdprg2 <-- tarantula /v/data/kuchel/nmr/jr011101b/17 cpdprg2 6 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\17\fid <-- tarantula /v/data/kuchel/nmr/jr011101b/17 fid 7 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\17\format.temp <-- tarantula /v/data/kuchel/nmr/jr011101b/17 format.temp 8 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\17\pulseprogram <-- tarantula /v/data/kuchel/nmr/jr011101b/17 pulseprogram 9 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\17\scon <-- tarantula /v/data/kuchel/nmr/jr011101b/17 scon 10 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/17/acqum: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/17/acqums: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/17/cpdprg2: -------------------------------------------------------------------------------- 1 | 1 pcpd*3:180 2 | pcpd*4:0 3 | pcpd*2:180 4 | pcpd*3:0 5 | pcpd :180 6 | pcpd*2:0 7 | pcpd*4:180 8 | pcpd*2:0 9 | pcpd*3:180 10 | 2 pcpd*3:0 11 | pcpd*4:180 12 | pcpd*2:0 13 | pcpd*3:180 14 | pcpd :0 15 | pcpd*2:180 16 | pcpd*4:0 17 | pcpd*2:180 18 | pcpd*3:0 19 | lo to 2 times 2 20 | 3 pcpd*3:180 21 | pcpd*4:0 22 | pcpd*2:180 23 | pcpd*3:0 24 | pcpd :180 25 | pcpd*2:0 26 | pcpd*4:180 27 | pcpd*2:0 28 | pcpd*3:180 29 | jump to 1 30 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/17/fid: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/17/fid -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/17/pdata/1/1i: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/17/pdata/1/1i -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/17/pdata/1/1r: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/17/pdata/1/1r -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/17/pdata/1/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\17\pdata\1\1i <-- tarantula /v/data/kuchel/nmr/jr011101b/17/pdata/1 1i 2 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\17\pdata\1\1r <-- tarantula /v/data/kuchel/nmr/jr011101b/17/pdata/1 1r 3 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\17\pdata\1\meta <-- tarantula /v/data/kuchel/nmr/jr011101b/17/pdata/1 meta 4 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\17\pdata\1\meta.ext <-- tarantula /v/data/kuchel/nmr/jr011101b/17/pdata/1 meta.ext 5 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\17\pdata\1\outd <-- tarantula /v/data/kuchel/nmr/jr011101b/17/pdata/1 outd 6 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\17\pdata\1\proc <-- tarantula /v/data/kuchel/nmr/jr011101b/17/pdata/1 proc 7 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\17\pdata\1\procs <-- tarantula /v/data/kuchel/nmr/jr011101b/17/pdata/1 procs 8 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/17/pdata/1/outd: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= root 6 | $$ Wed Mar 22 13:59:00 2000 EST (UT+10h) shimtest@bio600 7 | $$ /v/data/shimtest/nmr/glctnp/15/pdata/1/outd 8 | ##$CURPLOT= 9 | ##$CURPRIN= <$laserjet> 10 | ##$DFORMAT= 11 | ##$LAYOUT= <> 12 | ##$LFORMAT= 13 | ##$PFORMAT= 14 | ##$SURQMSG= 1 15 | ##END= 16 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/17/pulseprogram: -------------------------------------------------------------------------------- 1 | # 1 "/u/exp/stan/nmr/lists/pp/zgig.bb" 2 | ;zgig.bb 3 | ;avance-version 4 | ;1D sequence with inverse gated decoupling 5 | 6 | 7 | 8 | # 1 "/u/exp/stan/nmr/lists/pp//Avance.incl" 9 | ;Avance.incl 10 | ; 11 | ;version 99/08/02 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | 37 | 38 | 39 | 40 | 41 | # 7 "/u/exp/stan/nmr/lists/pp/zgig.bb" 42 | 43 | 44 | 45 | "d11=30m" 46 | 47 | 48 | 1 ze 49 | d11 pl12:f2 50 | 2 d1 do:f2 51 | p1 ph1 52 | go=2 ph31 cpd2:f2 53 | wr #0 54 | d11 do:f2 55 | exit 56 | 57 | ph1=0 2 2 0 1 3 3 1 58 | ph31=0 2 2 0 1 3 3 1 59 | 60 | 61 | ;pl1 : f1 channel - power level for pulse (default) 62 | ;pl12: f2 channel - power level for CPD/BB decoupling 63 | ;p1 : f1 channel - high power pulse 64 | ;d1 : relaxation delay; 1-5 * T1 65 | ;d11: delay for disk I/O [30 msec] 66 | ;cpd2: decoupling according to sequence defined by cpdprg2 67 | ;pcpd2: f2 channel - 90 degree pulse for decoupling sequence 68 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/17/scon: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytik GmbH 5 | ##OWNER= kuchel 6 | $$ Thu Nov 1 22:24:19 2001 EST (UT+10h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/jr011101b/17/scon 8 | ##$BLKPA= (0..15) 9 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 | ##$BLKTR= (0..15) 11 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 12 | ##$DE1= 3 13 | ##$DE2= 1 14 | ##$DEADC= 3 15 | ##$DEPA= 0.5 16 | ##$DERX= 2 17 | ##$PHASP4= (0..15) 18 | 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 19 | ##$PHASPR= (0..15) 20 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 21 | ##$SHAPPR= (0..15) 22 | 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 23 | ##END= 24 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/18/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\18\acqu <-- tarantula /v/data/kuchel/nmr/jr011101b/18 acqu 2 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\18\acqum <-- tarantula /v/data/kuchel/nmr/jr011101b/18 acqum 3 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\18\acqums <-- tarantula /v/data/kuchel/nmr/jr011101b/18 acqums 4 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\18\acqus <-- tarantula /v/data/kuchel/nmr/jr011101b/18 acqus 5 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\18\fid <-- tarantula /v/data/kuchel/nmr/jr011101b/18 fid 6 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\18\format.temp <-- tarantula /v/data/kuchel/nmr/jr011101b/18 format.temp 7 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\18\pulseprogram <-- tarantula /v/data/kuchel/nmr/jr011101b/18 pulseprogram 8 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\18\scon <-- tarantula /v/data/kuchel/nmr/jr011101b/18 scon 9 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/18/acqum: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/18/acqums: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/18/fid: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/18/fid -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/18/pdata/1/1i: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/18/pdata/1/1i -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/18/pdata/1/1r: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/18/pdata/1/1r -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/18/pdata/1/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\18\pdata\1\1i <-- tarantula /v/data/kuchel/nmr/jr011101b/18/pdata/1 1i 2 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\18\pdata\1\1r <-- tarantula /v/data/kuchel/nmr/jr011101b/18/pdata/1 1r 3 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\18\pdata\1\meta <-- tarantula /v/data/kuchel/nmr/jr011101b/18/pdata/1 meta 4 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\18\pdata\1\meta.ext <-- tarantula /v/data/kuchel/nmr/jr011101b/18/pdata/1 meta.ext 5 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\18\pdata\1\outd <-- tarantula /v/data/kuchel/nmr/jr011101b/18/pdata/1 outd 6 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\18\pdata\1\proc <-- tarantula /v/data/kuchel/nmr/jr011101b/18/pdata/1 proc 7 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\18\pdata\1\procs <-- tarantula /v/data/kuchel/nmr/jr011101b/18/pdata/1 procs 8 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/18/pdata/1/outd: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= root 6 | $$ Fri Apr 7 10:05:57 2000 EST (UT+11h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/rmcsetest/1/pdata/1/outd 8 | ##$CURPLOT= 9 | ##$CURPRIN= <$laserjet> 10 | ##$DFORMAT= 11 | ##$LAYOUT= <> 12 | ##$LFORMAT= 13 | ##$PFORMAT= 14 | ##$SURQMSG= 1 15 | ##END= 16 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/18/pulseprogram: -------------------------------------------------------------------------------- 1 | # 1 "/u/exp/stan/nmr/lists/pp/zgprse.bb" 2 | ;zgprse.bb 3 | ;avance-version 4 | ;1D spin echo with presaturation 5 | 6 | 7 | 8 | # 1 "/u/exp/stan/nmr/lists/pp//Avance.incl" 9 | ;Avance.incl 10 | ; 11 | ;version 99/08/02 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | 37 | 38 | 39 | 40 | 41 | # 7 "/u/exp/stan/nmr/lists/pp/zgprse.bb" 42 | 43 | 44 | "p2=p1*2" 45 | 46 | "d12=20u" 47 | "d13=3u" 48 | "d2=1s/(cnst2*2)" 49 | 50 | 1 ze 51 | 2 d12 pl9:f1 52 | d1 cw:f1 53 | d13 do:f1 54 | d12 pl1:f1 55 | p1 ph1 56 | d2 57 | p2 ph1 58 | d2 59 | go=2 ph31 60 | wr #0 61 | exit 62 | 63 | 64 | ph1=0 0 1 1 2 2 3 3 65 | ;ph2=0 2 0 2 1 3 1 3 66 | ph31=0 0 1 1 2 2 3 3 67 | 68 | 69 | ;pl1 : f1 channel - power level for pulse (default) 70 | ;p1 : f1 channel - 90 degree high power pulse 71 | ;p2 : f1 channel - 180 degree high power pulse 72 | ;p19: power for presaturation 73 | ;d1 : relaxation delay; 1-5 * T1 74 | ;d2 : 1/(2J)HH 75 | ;cnst2: = J(HH) 76 | ;NS: 8 * n 77 | 78 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/18/scon: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytik GmbH 5 | ##OWNER= kuchel 6 | $$ Thu Nov 1 22:45:48 2001 EST (UT+10h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/jr011101b/18/scon 8 | ##$BLKPA= (0..15) 9 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 | ##$BLKTR= (0..15) 11 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 12 | ##$DE1= 3 13 | ##$DE2= 1 14 | ##$DEADC= 3 15 | ##$DEPA= 0.5 16 | ##$DERX= 2 17 | ##$PHASP4= (0..15) 18 | 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 19 | ##$PHASPR= (0..15) 20 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 21 | ##$SHAPPR= (0..15) 22 | 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 23 | ##END= 24 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/19/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\19\acqu <-- tarantula /v/data/kuchel/nmr/jr011101b/19 acqu 2 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\19\acqum <-- tarantula /v/data/kuchel/nmr/jr011101b/19 acqum 3 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\19\acqums <-- tarantula /v/data/kuchel/nmr/jr011101b/19 acqums 4 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\19\acqus <-- tarantula /v/data/kuchel/nmr/jr011101b/19 acqus 5 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\19\cpdprg2 <-- tarantula /v/data/kuchel/nmr/jr011101b/19 cpdprg2 6 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\19\fid <-- tarantula /v/data/kuchel/nmr/jr011101b/19 fid 7 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\19\format.temp <-- tarantula /v/data/kuchel/nmr/jr011101b/19 format.temp 8 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\19\pulseprogram <-- tarantula /v/data/kuchel/nmr/jr011101b/19 pulseprogram 9 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\19\scon <-- tarantula /v/data/kuchel/nmr/jr011101b/19 scon 10 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/19/acqum: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/19/acqums: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/19/cpdprg2: -------------------------------------------------------------------------------- 1 | 1 pcpd*3:180 2 | pcpd*4:0 3 | pcpd*2:180 4 | pcpd*3:0 5 | pcpd :180 6 | pcpd*2:0 7 | pcpd*4:180 8 | pcpd*2:0 9 | pcpd*3:180 10 | 2 pcpd*3:0 11 | pcpd*4:180 12 | pcpd*2:0 13 | pcpd*3:180 14 | pcpd :0 15 | pcpd*2:180 16 | pcpd*4:0 17 | pcpd*2:180 18 | pcpd*3:0 19 | lo to 2 times 2 20 | 3 pcpd*3:180 21 | pcpd*4:0 22 | pcpd*2:180 23 | pcpd*3:0 24 | pcpd :180 25 | pcpd*2:0 26 | pcpd*4:180 27 | pcpd*2:0 28 | pcpd*3:180 29 | jump to 1 30 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/19/fid: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/19/fid -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/19/pdata/1/1i: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/19/pdata/1/1i -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/19/pdata/1/1r: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/19/pdata/1/1r -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/19/pdata/1/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\19\pdata\1\1i <-- tarantula /v/data/kuchel/nmr/jr011101b/19/pdata/1 1i 2 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\19\pdata\1\1r <-- tarantula /v/data/kuchel/nmr/jr011101b/19/pdata/1 1r 3 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\19\pdata\1\curdat2 <-- tarantula /v/data/kuchel/nmr/jr011101b/19/pdata/1 curdat2 4 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\19\pdata\1\meta <-- tarantula /v/data/kuchel/nmr/jr011101b/19/pdata/1 meta 5 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\19\pdata\1\meta.ext <-- tarantula /v/data/kuchel/nmr/jr011101b/19/pdata/1 meta.ext 6 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\19\pdata\1\outd <-- tarantula /v/data/kuchel/nmr/jr011101b/19/pdata/1 outd 7 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\19\pdata\1\proc <-- tarantula /v/data/kuchel/nmr/jr011101b/19/pdata/1 proc 8 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\19\pdata\1\procs <-- tarantula /v/data/kuchel/nmr/jr011101b/19/pdata/1 procs 9 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/19/pdata/1/curdat2: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytik GmbH 5 | ##OWNER= kuchel 6 | $$ Fri Nov 2 08:23:06 2001 EST (UT+10h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/jr011101b/19/pdata/1/curdat2 8 | ##$DU2= 9 | ##$DU3= 10 | ##$EXPNO2= 58 11 | ##$EXPNO3= 19 12 | ##$NAME2= 13 | ##$NAME3= 14 | ##$PROCNO2= 1 15 | ##$PROCNO3= 2 16 | ##$TYPE= 17 | ##$USER2= 18 | ##$USER3= 19 | ##END= 20 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/19/pdata/1/outd: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= root 6 | $$ Wed Mar 22 13:59:00 2000 EST (UT+10h) shimtest@bio600 7 | $$ /v/data/shimtest/nmr/glctnp/15/pdata/1/outd 8 | ##$CURPLOT= 9 | ##$CURPRIN= <$laserjet> 10 | ##$DFORMAT= 11 | ##$LAYOUT= <> 12 | ##$LFORMAT= 13 | ##$PFORMAT= 14 | ##$SURQMSG= 1 15 | ##END= 16 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/19/pdata/1/proc: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytische Messtechnik GmbH 5 | ##OWNER= guest 6 | $$ Fri Nov 2 16:08:49 2001 EST (UT-10h) kuchel@tarantula 7 | $$ /u/exp/stan/nmr/par/tmpmefp/proc 8 | ##$ABSF1= 10 9 | ##$ABSF2= 0 10 | ##$ABSG= 5 11 | ##$ABSL= 3 12 | ##$ALPHA= 0 13 | ##$AQORDER= 0 14 | ##$ASSFAC= 0 15 | ##$ASSFACI= 0 16 | ##$ASSFACX= 0 17 | ##$ASSWID= 0 18 | ##$AUNMP= 19 | ##$AZFE= 0.1 20 | ##$AZFW= 0.1 21 | ##$BCFW= 0 22 | ##$BC_mod= 2 23 | ##$BYTORDP= 1 24 | ##$COROFFS= 0 25 | ##$DATMOD= 1 26 | ##$DC= 2 27 | ##$DFILT= <> 28 | ##$DTYPP= 0 29 | ##$FCOR= 0.5 30 | ##$FT_mod= 4 31 | ##$GAMMA= 1 32 | ##$GB= 0 33 | ##$INTBC= 1 34 | ##$INTSCL= 1 35 | ##$ISEN= 128 36 | ##$LB= 6 37 | ##$LEV0= 0 38 | ##$LPBIN= 0 39 | ##$MAXI= 10000 40 | ##$MC2= 0 41 | ##$MEAN= 0 42 | ##$ME_mod= 0 43 | ##$MI= 0 44 | ##$NCOEF= 0 45 | ##$NC_proc= 0 46 | ##$NLEV= 6 47 | ##$NOISF1= 0 48 | ##$NOISF2= 0 49 | ##$NSP= 1 50 | ##$NTH_PF= 0 51 | ##$NTH_PI= 0 52 | ##$NZP= 0 53 | ##$OFFSET= 200.547 54 | ##$PC= 1 55 | ##$PHC0= -76.55835 56 | ##$PHC1= -69.6 57 | ##$PH_mod= 0 58 | ##$PKNL= yes 59 | ##$PPARMOD= 0 60 | ##$PSCAL= 0 61 | ##$PSIGN= 0 62 | ##$REVERSE= no 63 | ##$SF= 150.902727693172 64 | ##$SI= 32768 65 | ##$SIGF1= 0 66 | ##$SIGF2= 0 67 | ##$SINO= 400 68 | ##$SIOLD= 32768 69 | ##$SREGLST= <1H.CDCl3> 70 | ##$SSB= 3 71 | ##$STSI= 0 72 | ##$STSR= 0 73 | ##$SW_p= 30303.0303030303 74 | ##$SYMM= 0 75 | ##$S_DEV= 0 76 | ##$TDeff= 0 77 | ##$TDoff= 0 78 | ##$TI= <> 79 | ##$TILT= no 80 | ##$TM1= 0 81 | ##$TM2= 0 82 | ##$TOPLEV= 0 83 | ##$USERP1= 84 | ##$USERP2= 85 | ##$USERP3= 86 | ##$USERP4= 87 | ##$USERP5= 88 | ##$WDW= 0 89 | ##$XDIM= 8192 90 | ##$YMAX_p= 0 91 | ##$YMIN_p= 0 92 | ##END= 93 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/19/pulseprogram: -------------------------------------------------------------------------------- 1 | # 1 "/u/exp/stan/nmr/lists/pp/zgig.bb" 2 | ;zgig.bb 3 | ;avance-version 4 | ;1D sequence with inverse gated decoupling 5 | 6 | 7 | 8 | # 1 "/u/exp/stan/nmr/lists/pp//Avance.incl" 9 | ;Avance.incl 10 | ; 11 | ;version 99/08/02 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | 37 | 38 | 39 | 40 | 41 | # 7 "/u/exp/stan/nmr/lists/pp/zgig.bb" 42 | 43 | 44 | 45 | "d11=30m" 46 | 47 | 48 | 1 ze 49 | d11 pl12:f2 50 | 2 d1 do:f2 51 | p1 ph1 52 | go=2 ph31 cpd2:f2 53 | wr #0 54 | d11 do:f2 55 | exit 56 | 57 | ph1=0 2 2 0 1 3 3 1 58 | ph31=0 2 2 0 1 3 3 1 59 | 60 | 61 | ;pl1 : f1 channel - power level for pulse (default) 62 | ;pl12: f2 channel - power level for CPD/BB decoupling 63 | ;p1 : f1 channel - high power pulse 64 | ;d1 : relaxation delay; 1-5 * T1 65 | ;d11: delay for disk I/O [30 msec] 66 | ;cpd2: decoupling according to sequence defined by cpdprg2 67 | ;pcpd2: f2 channel - 90 degree pulse for decoupling sequence 68 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/19/scon: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytik GmbH 5 | ##OWNER= kuchel 6 | $$ Thu Nov 1 22:54:24 2001 EST (UT+10h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/jr011101b/19/scon 8 | ##$BLKPA= (0..15) 9 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 | ##$BLKTR= (0..15) 11 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 12 | ##$DE1= 3 13 | ##$DE2= 1 14 | ##$DEADC= 3 15 | ##$DEPA= 0.5 16 | ##$DERX= 2 17 | ##$PHASP4= (0..15) 18 | 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 19 | ##$PHASPR= (0..15) 20 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 21 | ##$SHAPPR= (0..15) 22 | 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 23 | ##END= 24 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/2/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\2\acqu <-- tarantula /v/data/kuchel/nmr/jr011101b/2 acqu 2 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\2\acqum <-- tarantula /v/data/kuchel/nmr/jr011101b/2 acqum 3 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\2\acqums <-- tarantula /v/data/kuchel/nmr/jr011101b/2 acqums 4 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\2\acqus <-- tarantula /v/data/kuchel/nmr/jr011101b/2 acqus 5 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\2\cpdprg2 <-- tarantula /v/data/kuchel/nmr/jr011101b/2 cpdprg2 6 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\2\fid <-- tarantula /v/data/kuchel/nmr/jr011101b/2 fid 7 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\2\format.temp <-- tarantula /v/data/kuchel/nmr/jr011101b/2 format.temp 8 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\2\pulseprogram <-- tarantula /v/data/kuchel/nmr/jr011101b/2 pulseprogram 9 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\2\scon <-- tarantula /v/data/kuchel/nmr/jr011101b/2 scon 10 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/2/acqum: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/2/acqums: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/2/cpdprg2: -------------------------------------------------------------------------------- 1 | 1 pcpd*3:180 2 | pcpd*4:0 3 | pcpd*2:180 4 | pcpd*3:0 5 | pcpd :180 6 | pcpd*2:0 7 | pcpd*4:180 8 | pcpd*2:0 9 | pcpd*3:180 10 | 2 pcpd*3:0 11 | pcpd*4:180 12 | pcpd*2:0 13 | pcpd*3:180 14 | pcpd :0 15 | pcpd*2:180 16 | pcpd*4:0 17 | pcpd*2:180 18 | pcpd*3:0 19 | lo to 2 times 2 20 | 3 pcpd*3:180 21 | pcpd*4:0 22 | pcpd*2:180 23 | pcpd*3:0 24 | pcpd :180 25 | pcpd*2:0 26 | pcpd*4:180 27 | pcpd*2:0 28 | pcpd*3:180 29 | jump to 1 30 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/2/fid: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/2/fid -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/2/pdata/1/1i: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/2/pdata/1/1i -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/2/pdata/1/1r: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/2/pdata/1/1r -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/2/pdata/1/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\2\pdata\1\1i <-- tarantula /v/data/kuchel/nmr/jr011101b/2/pdata/1 1i 2 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\2\pdata\1\1r <-- tarantula /v/data/kuchel/nmr/jr011101b/2/pdata/1 1r 3 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\2\pdata\1\curdat2 <-- tarantula /v/data/kuchel/nmr/jr011101b/2/pdata/1 curdat2 4 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\2\pdata\1\meta <-- tarantula /v/data/kuchel/nmr/jr011101b/2/pdata/1 meta 5 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\2\pdata\1\meta.ext <-- tarantula /v/data/kuchel/nmr/jr011101b/2/pdata/1 meta.ext 6 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\2\pdata\1\outd <-- tarantula /v/data/kuchel/nmr/jr011101b/2/pdata/1 outd 7 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\2\pdata\1\proc <-- tarantula /v/data/kuchel/nmr/jr011101b/2/pdata/1 proc 8 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\2\pdata\1\procs <-- tarantula /v/data/kuchel/nmr/jr011101b/2/pdata/1 procs 9 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/2/pdata/1/curdat2: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytik GmbH 5 | ##OWNER= kuchel 6 | $$ Fri Nov 2 09:34:56 2001 EST (UT+10h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/jr011101b/2/pdata/1/curdat2 8 | ##$DU2= 9 | ##$DU3= 10 | ##$EXPNO2= 1 11 | ##$EXPNO3= 2 12 | ##$NAME2= 13 | ##$NAME3= 14 | ##$PROCNO2= 1 15 | ##$PROCNO3= 2 16 | ##$TYPE= 17 | ##$USER2= 18 | ##$USER3= 19 | ##END= 20 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/2/pdata/1/outd: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= root 6 | $$ Wed Mar 22 13:59:00 2000 EST (UT+10h) shimtest@bio600 7 | $$ /v/data/shimtest/nmr/glctnp/15/pdata/1/outd 8 | ##$CURPLOT= 9 | ##$CURPRIN= <$laserjet> 10 | ##$DFORMAT= 11 | ##$LAYOUT= <> 12 | ##$LFORMAT= 13 | ##$PFORMAT= 14 | ##$SURQMSG= 1 15 | ##END= 16 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/2/pdata/1/proc: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytische Messtechnik GmbH 5 | ##OWNER= guest 6 | $$ Fri Nov 2 16:14:12 2001 EST (UT-10h) kuchel@tarantula 7 | $$ /u/exp/stan/nmr/par/tmpmefp/proc 8 | ##$ABSF1= -5 9 | ##$ABSF2= -22 10 | ##$ABSG= 5 11 | ##$ABSL= 3 12 | ##$ALPHA= 0 13 | ##$AQORDER= 0 14 | ##$ASSFAC= 0 15 | ##$ASSFACI= 0 16 | ##$ASSFACX= 0 17 | ##$ASSWID= 0 18 | ##$AUNMP= 19 | ##$AZFE= 0.1 20 | ##$AZFW= 0.1 21 | ##$BCFW= 0 22 | ##$BC_mod= 2 23 | ##$BYTORDP= 1 24 | ##$COROFFS= 0 25 | ##$DATMOD= 1 26 | ##$DC= 2 27 | ##$DFILT= <> 28 | ##$DTYPP= 0 29 | ##$FCOR= 0.5 30 | ##$FT_mod= 4 31 | ##$GAMMA= 1 32 | ##$GB= 0.2 33 | ##$INTBC= 1 34 | ##$INTSCL= 1 35 | ##$ISEN= 128 36 | ##$LB= 5 37 | ##$LEV0= 0 38 | ##$LPBIN= 0 39 | ##$MAXI= 10000 40 | ##$MC2= 0 41 | ##$MEAN= 0 42 | ##$ME_mod= 0 43 | ##$MI= 0 44 | ##$NCOEF= 0 45 | ##$NC_proc= 0 46 | ##$NLEV= 6 47 | ##$NOISF1= 0 48 | ##$NOISF2= 0 49 | ##$NSP= 1 50 | ##$NTH_PF= 0 51 | ##$NTH_PI= 0 52 | ##$NZP= 0 53 | ##$OFFSET= 31.47019 54 | ##$PC= 1 55 | ##$PHC0= 257.1432 56 | ##$PHC1= -78.00002 57 | ##$PH_mod= 0 58 | ##$PKNL= yes 59 | ##$PPARMOD= 0 60 | ##$PSCAL= 0 61 | ##$PSIGN= 0 62 | ##$REVERSE= no 63 | ##$SF= 242.936849672479 64 | ##$SI= 65536 65 | ##$SIGF1= 0 66 | ##$SIGF2= 0 67 | ##$SINO= 400 68 | ##$SIOLD= 65536 69 | ##$SREGLST= <1H.CDCl3> 70 | ##$SSB= 3 71 | ##$STSI= 0 72 | ##$STSR= 0 73 | ##$SW_p= 14619.8830409357 74 | ##$SYMM= 0 75 | ##$S_DEV= 0 76 | ##$TDeff= 0 77 | ##$TDoff= 0 78 | ##$TI= <> 79 | ##$TILT= no 80 | ##$TM1= 0 81 | ##$TM2= 0 82 | ##$TOPLEV= 0 83 | ##$USERP1= 84 | ##$USERP2= 85 | ##$USERP3= 86 | ##$USERP4= 87 | ##$USERP5= 88 | ##$WDW= 0 89 | ##$XDIM= 8192 90 | ##$YMAX_p= 0 91 | ##$YMIN_p= 0 92 | ##END= 93 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/2/pulseprogram: -------------------------------------------------------------------------------- 1 | # 1 "/u/exp/stan/nmr/lists/pp/zgig.bb" 2 | ;zgig.bb 3 | ;avance-version 4 | ;1D sequence with inverse gated decoupling 5 | 6 | 7 | 8 | # 1 "/u/exp/stan/nmr/lists/pp//Avance.incl" 9 | ;Avance.incl 10 | ; 11 | ;version 99/08/02 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | 37 | 38 | 39 | 40 | 41 | # 7 "/u/exp/stan/nmr/lists/pp/zgig.bb" 42 | 43 | 44 | 45 | "d11=30m" 46 | 47 | 48 | 1 ze 49 | d11 pl12:f2 50 | 2 d1 do:f2 51 | p1 ph1 52 | go=2 ph31 cpd2:f2 53 | wr #0 54 | d11 do:f2 55 | exit 56 | 57 | ph1=0 2 2 0 1 3 3 1 58 | ph31=0 2 2 0 1 3 3 1 59 | 60 | 61 | ;pl1 : f1 channel - power level for pulse (default) 62 | ;pl12: f2 channel - power level for CPD/BB decoupling 63 | ;p1 : f1 channel - high power pulse 64 | ;d1 : relaxation delay; 1-5 * T1 65 | ;d11: delay for disk I/O [30 msec] 66 | ;cpd2: decoupling according to sequence defined by cpdprg2 67 | ;pcpd2: f2 channel - 90 degree pulse for decoupling sequence 68 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/2/scon: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytik GmbH 5 | ##OWNER= kuchel 6 | $$ Thu Nov 1 19:02:22 2001 EST (UT+10h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/jr011101b/2/scon 8 | ##$BLKPA= (0..15) 9 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 | ##$BLKTR= (0..15) 11 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 12 | ##$DE1= 3 13 | ##$DE2= 1 14 | ##$DEADC= 3 15 | ##$DEPA= 0.5 16 | ##$DERX= 2 17 | ##$PHASP4= (0..15) 18 | 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 19 | ##$PHASPR= (0..15) 20 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 21 | ##$SHAPPR= (0..15) 22 | 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 23 | ##END= 24 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/20/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\20\acqu <-- tarantula /v/data/kuchel/nmr/jr011101b/20 acqu 2 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\20\acqum <-- tarantula /v/data/kuchel/nmr/jr011101b/20 acqum 3 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\20\acqums <-- tarantula /v/data/kuchel/nmr/jr011101b/20 acqums 4 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\20\acqus <-- tarantula /v/data/kuchel/nmr/jr011101b/20 acqus 5 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\20\cpdprg2 <-- tarantula /v/data/kuchel/nmr/jr011101b/20 cpdprg2 6 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\20\fid <-- tarantula /v/data/kuchel/nmr/jr011101b/20 fid 7 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\20\format.temp <-- tarantula /v/data/kuchel/nmr/jr011101b/20 format.temp 8 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\20\pulseprogram <-- tarantula /v/data/kuchel/nmr/jr011101b/20 pulseprogram 9 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\20\scon <-- tarantula /v/data/kuchel/nmr/jr011101b/20 scon 10 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/20/acqum: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/20/acqums: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/20/cpdprg2: -------------------------------------------------------------------------------- 1 | 1 pcpd*3:180 2 | pcpd*4:0 3 | pcpd*2:180 4 | pcpd*3:0 5 | pcpd :180 6 | pcpd*2:0 7 | pcpd*4:180 8 | pcpd*2:0 9 | pcpd*3:180 10 | 2 pcpd*3:0 11 | pcpd*4:180 12 | pcpd*2:0 13 | pcpd*3:180 14 | pcpd :0 15 | pcpd*2:180 16 | pcpd*4:0 17 | pcpd*2:180 18 | pcpd*3:0 19 | lo to 2 times 2 20 | 3 pcpd*3:180 21 | pcpd*4:0 22 | pcpd*2:180 23 | pcpd*3:0 24 | pcpd :180 25 | pcpd*2:0 26 | pcpd*4:180 27 | pcpd*2:0 28 | pcpd*3:180 29 | jump to 1 30 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/20/fid: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/20/fid -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/20/pdata/1/1i: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/20/pdata/1/1i -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/20/pdata/1/1r: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/20/pdata/1/1r -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/20/pdata/1/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\20\pdata\1\1i <-- tarantula /v/data/kuchel/nmr/jr011101b/20/pdata/1 1i 2 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\20\pdata\1\1r <-- tarantula /v/data/kuchel/nmr/jr011101b/20/pdata/1 1r 3 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\20\pdata\1\meta <-- tarantula /v/data/kuchel/nmr/jr011101b/20/pdata/1 meta 4 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\20\pdata\1\meta.ext <-- tarantula /v/data/kuchel/nmr/jr011101b/20/pdata/1 meta.ext 5 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\20\pdata\1\outd <-- tarantula /v/data/kuchel/nmr/jr011101b/20/pdata/1 outd 6 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\20\pdata\1\proc <-- tarantula /v/data/kuchel/nmr/jr011101b/20/pdata/1 proc 7 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\20\pdata\1\procs <-- tarantula /v/data/kuchel/nmr/jr011101b/20/pdata/1 procs 8 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/20/pdata/1/outd: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= root 6 | $$ Wed Mar 22 13:59:00 2000 EST (UT+10h) shimtest@bio600 7 | $$ /v/data/shimtest/nmr/glctnp/15/pdata/1/outd 8 | ##$CURPLOT= 9 | ##$CURPRIN= <$laserjet> 10 | ##$DFORMAT= 11 | ##$LAYOUT= <> 12 | ##$LFORMAT= 13 | ##$PFORMAT= 14 | ##$SURQMSG= 1 15 | ##END= 16 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/20/pulseprogram: -------------------------------------------------------------------------------- 1 | # 1 "/u/exp/stan/nmr/lists/pp/zgig.bb" 2 | ;zgig.bb 3 | ;avance-version 4 | ;1D sequence with inverse gated decoupling 5 | 6 | 7 | 8 | # 1 "/u/exp/stan/nmr/lists/pp//Avance.incl" 9 | ;Avance.incl 10 | ; 11 | ;version 99/08/02 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | 37 | 38 | 39 | 40 | 41 | # 7 "/u/exp/stan/nmr/lists/pp/zgig.bb" 42 | 43 | 44 | 45 | "d11=30m" 46 | 47 | 48 | 1 ze 49 | d11 pl12:f2 50 | 2 d1 do:f2 51 | p1 ph1 52 | go=2 ph31 cpd2:f2 53 | wr #0 54 | d11 do:f2 55 | exit 56 | 57 | ph1=0 2 2 0 1 3 3 1 58 | ph31=0 2 2 0 1 3 3 1 59 | 60 | 61 | ;pl1 : f1 channel - power level for pulse (default) 62 | ;pl12: f2 channel - power level for CPD/BB decoupling 63 | ;p1 : f1 channel - high power pulse 64 | ;d1 : relaxation delay; 1-5 * T1 65 | ;d11: delay for disk I/O [30 msec] 66 | ;cpd2: decoupling according to sequence defined by cpdprg2 67 | ;pcpd2: f2 channel - 90 degree pulse for decoupling sequence 68 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/20/scon: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytik GmbH 5 | ##OWNER= kuchel 6 | $$ Thu Nov 1 23:04:43 2001 EST (UT+10h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/jr011101b/20/scon 8 | ##$BLKPA= (0..15) 9 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 | ##$BLKTR= (0..15) 11 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 12 | ##$DE1= 3 13 | ##$DE2= 1 14 | ##$DEADC= 3 15 | ##$DEPA= 0.5 16 | ##$DERX= 2 17 | ##$PHASP4= (0..15) 18 | 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 19 | ##$PHASPR= (0..15) 20 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 21 | ##$SHAPPR= (0..15) 22 | 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 23 | ##END= 24 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/21/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\21\acqu <-- tarantula /v/data/kuchel/nmr/jr011101b/21 acqu 2 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\21\acqum <-- tarantula /v/data/kuchel/nmr/jr011101b/21 acqum 3 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\21\acqums <-- tarantula /v/data/kuchel/nmr/jr011101b/21 acqums 4 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\21\acqus <-- tarantula /v/data/kuchel/nmr/jr011101b/21 acqus 5 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\21\fid <-- tarantula /v/data/kuchel/nmr/jr011101b/21 fid 6 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\21\format.temp <-- tarantula /v/data/kuchel/nmr/jr011101b/21 format.temp 7 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\21\pulseprogram <-- tarantula /v/data/kuchel/nmr/jr011101b/21 pulseprogram 8 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\21\scon <-- tarantula /v/data/kuchel/nmr/jr011101b/21 scon 9 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/21/acqum: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/21/acqums: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/21/fid: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/21/fid -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/21/pdata/1/1i: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/21/pdata/1/1i -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/21/pdata/1/1r: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/21/pdata/1/1r -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/21/pdata/1/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\21\pdata\1\1i <-- tarantula /v/data/kuchel/nmr/jr011101b/21/pdata/1 1i 2 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\21\pdata\1\1r <-- tarantula /v/data/kuchel/nmr/jr011101b/21/pdata/1 1r 3 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\21\pdata\1\meta <-- tarantula /v/data/kuchel/nmr/jr011101b/21/pdata/1 meta 4 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\21\pdata\1\meta.ext <-- tarantula /v/data/kuchel/nmr/jr011101b/21/pdata/1 meta.ext 5 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\21\pdata\1\outd <-- tarantula /v/data/kuchel/nmr/jr011101b/21/pdata/1 outd 6 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\21\pdata\1\proc <-- tarantula /v/data/kuchel/nmr/jr011101b/21/pdata/1 proc 7 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\21\pdata\1\procs <-- tarantula /v/data/kuchel/nmr/jr011101b/21/pdata/1 procs 8 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/21/pdata/1/outd: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= root 6 | $$ Fri Apr 7 10:05:57 2000 EST (UT+11h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/rmcsetest/1/pdata/1/outd 8 | ##$CURPLOT= 9 | ##$CURPRIN= <$laserjet> 10 | ##$DFORMAT= 11 | ##$LAYOUT= <> 12 | ##$LFORMAT= 13 | ##$PFORMAT= 14 | ##$SURQMSG= 1 15 | ##END= 16 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/21/pulseprogram: -------------------------------------------------------------------------------- 1 | # 1 "/u/exp/stan/nmr/lists/pp/zgprse.bb" 2 | ;zgprse.bb 3 | ;avance-version 4 | ;1D spin echo with presaturation 5 | 6 | 7 | 8 | # 1 "/u/exp/stan/nmr/lists/pp//Avance.incl" 9 | ;Avance.incl 10 | ; 11 | ;version 99/08/02 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | 37 | 38 | 39 | 40 | 41 | # 7 "/u/exp/stan/nmr/lists/pp/zgprse.bb" 42 | 43 | 44 | "p2=p1*2" 45 | 46 | "d12=20u" 47 | "d13=3u" 48 | "d2=1s/(cnst2*2)" 49 | 50 | 1 ze 51 | 2 d12 pl9:f1 52 | d1 cw:f1 53 | d13 do:f1 54 | d12 pl1:f1 55 | p1 ph1 56 | d2 57 | p2 ph1 58 | d2 59 | go=2 ph31 60 | wr #0 61 | exit 62 | 63 | 64 | ph1=0 0 1 1 2 2 3 3 65 | ;ph2=0 2 0 2 1 3 1 3 66 | ph31=0 0 1 1 2 2 3 3 67 | 68 | 69 | ;pl1 : f1 channel - power level for pulse (default) 70 | ;p1 : f1 channel - 90 degree high power pulse 71 | ;p2 : f1 channel - 180 degree high power pulse 72 | ;p19: power for presaturation 73 | ;d1 : relaxation delay; 1-5 * T1 74 | ;d2 : 1/(2J)HH 75 | ;cnst2: = J(HH) 76 | ;NS: 8 * n 77 | 78 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/21/scon: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytik GmbH 5 | ##OWNER= kuchel 6 | $$ Thu Nov 1 23:26:12 2001 EST (UT+10h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/jr011101b/21/scon 8 | ##$BLKPA= (0..15) 9 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 | ##$BLKTR= (0..15) 11 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 12 | ##$DE1= 3 13 | ##$DE2= 1 14 | ##$DEADC= 3 15 | ##$DEPA= 0.5 16 | ##$DERX= 2 17 | ##$PHASP4= (0..15) 18 | 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 19 | ##$PHASPR= (0..15) 20 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 21 | ##$SHAPPR= (0..15) 22 | 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 23 | ##END= 24 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/22/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\22\acqu <-- tarantula /v/data/kuchel/nmr/jr011101b/22 acqu 2 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\22\acqum <-- tarantula /v/data/kuchel/nmr/jr011101b/22 acqum 3 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\22\acqums <-- tarantula /v/data/kuchel/nmr/jr011101b/22 acqums 4 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\22\acqus <-- tarantula /v/data/kuchel/nmr/jr011101b/22 acqus 5 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\22\cpdprg2 <-- tarantula /v/data/kuchel/nmr/jr011101b/22 cpdprg2 6 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\22\fid <-- tarantula /v/data/kuchel/nmr/jr011101b/22 fid 7 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\22\format.temp <-- tarantula /v/data/kuchel/nmr/jr011101b/22 format.temp 8 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\22\pulseprogram <-- tarantula /v/data/kuchel/nmr/jr011101b/22 pulseprogram 9 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\22\scon <-- tarantula /v/data/kuchel/nmr/jr011101b/22 scon 10 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/22/acqum: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/22/acqums: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/22/cpdprg2: -------------------------------------------------------------------------------- 1 | 1 pcpd*3:180 2 | pcpd*4:0 3 | pcpd*2:180 4 | pcpd*3:0 5 | pcpd :180 6 | pcpd*2:0 7 | pcpd*4:180 8 | pcpd*2:0 9 | pcpd*3:180 10 | 2 pcpd*3:0 11 | pcpd*4:180 12 | pcpd*2:0 13 | pcpd*3:180 14 | pcpd :0 15 | pcpd*2:180 16 | pcpd*4:0 17 | pcpd*2:180 18 | pcpd*3:0 19 | lo to 2 times 2 20 | 3 pcpd*3:180 21 | pcpd*4:0 22 | pcpd*2:180 23 | pcpd*3:0 24 | pcpd :180 25 | pcpd*2:0 26 | pcpd*4:180 27 | pcpd*2:0 28 | pcpd*3:180 29 | jump to 1 30 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/22/fid: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/22/fid -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/22/pdata/1/1i: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/22/pdata/1/1i -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/22/pdata/1/1r: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/22/pdata/1/1r -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/22/pdata/1/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\22\pdata\1\1i <-- tarantula /v/data/kuchel/nmr/jr011101b/22/pdata/1 1i 2 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\22\pdata\1\1r <-- tarantula /v/data/kuchel/nmr/jr011101b/22/pdata/1 1r 3 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\22\pdata\1\meta <-- tarantula /v/data/kuchel/nmr/jr011101b/22/pdata/1 meta 4 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\22\pdata\1\meta.ext <-- tarantula /v/data/kuchel/nmr/jr011101b/22/pdata/1 meta.ext 5 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\22\pdata\1\outd <-- tarantula /v/data/kuchel/nmr/jr011101b/22/pdata/1 outd 6 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\22\pdata\1\proc <-- tarantula /v/data/kuchel/nmr/jr011101b/22/pdata/1 proc 7 | 101.11.05 11:59 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\22\pdata\1\procs <-- tarantula /v/data/kuchel/nmr/jr011101b/22/pdata/1 procs 8 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/22/pdata/1/outd: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= root 6 | $$ Wed Mar 22 13:59:00 2000 EST (UT+10h) shimtest@bio600 7 | $$ /v/data/shimtest/nmr/glctnp/15/pdata/1/outd 8 | ##$CURPLOT= 9 | ##$CURPRIN= <$laserjet> 10 | ##$DFORMAT= 11 | ##$LAYOUT= <> 12 | ##$LFORMAT= 13 | ##$PFORMAT= 14 | ##$SURQMSG= 1 15 | ##END= 16 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/22/pdata/1/proc: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytische Messtechnik GmbH 5 | ##OWNER= guest 6 | $$ Fri Nov 2 16:08:49 2001 EST (UT-10h) kuchel@tarantula 7 | $$ /u/exp/stan/nmr/par/tmpmefp/proc 8 | ##$ABSF1= 10 9 | ##$ABSF2= 0 10 | ##$ABSG= 5 11 | ##$ABSL= 3 12 | ##$ALPHA= 0 13 | ##$AQORDER= 0 14 | ##$ASSFAC= 0 15 | ##$ASSFACI= 0 16 | ##$ASSFACX= 0 17 | ##$ASSWID= 0 18 | ##$AUNMP= 19 | ##$AZFE= 0.1 20 | ##$AZFW= 0.1 21 | ##$BCFW= 0 22 | ##$BC_mod= 2 23 | ##$BYTORDP= 1 24 | ##$COROFFS= 0 25 | ##$DATMOD= 1 26 | ##$DC= 2 27 | ##$DFILT= <> 28 | ##$DTYPP= 0 29 | ##$FCOR= 0.5 30 | ##$FT_mod= 4 31 | ##$GAMMA= 1 32 | ##$GB= 0 33 | ##$INTBC= 1 34 | ##$INTSCL= 1 35 | ##$ISEN= 128 36 | ##$LB= 6 37 | ##$LEV0= 0 38 | ##$LPBIN= 0 39 | ##$MAXI= 10000 40 | ##$MC2= 0 41 | ##$MEAN= 0 42 | ##$ME_mod= 0 43 | ##$MI= 0 44 | ##$NCOEF= 0 45 | ##$NC_proc= 0 46 | ##$NLEV= 6 47 | ##$NOISF1= 0 48 | ##$NOISF2= 0 49 | ##$NSP= 1 50 | ##$NTH_PF= 0 51 | ##$NTH_PI= 0 52 | ##$NZP= 0 53 | ##$OFFSET= 200.547 54 | ##$PC= 1 55 | ##$PHC0= -76.55835 56 | ##$PHC1= -69.6 57 | ##$PH_mod= 0 58 | ##$PKNL= yes 59 | ##$PPARMOD= 0 60 | ##$PSCAL= 0 61 | ##$PSIGN= 0 62 | ##$REVERSE= no 63 | ##$SF= 150.902727693172 64 | ##$SI= 32768 65 | ##$SIGF1= 0 66 | ##$SIGF2= 0 67 | ##$SINO= 400 68 | ##$SIOLD= 32768 69 | ##$SREGLST= <1H.CDCl3> 70 | ##$SSB= 3 71 | ##$STSI= 0 72 | ##$STSR= 0 73 | ##$SW_p= 30303.0303030303 74 | ##$SYMM= 0 75 | ##$S_DEV= 0 76 | ##$TDeff= 0 77 | ##$TDoff= 0 78 | ##$TI= <> 79 | ##$TILT= no 80 | ##$TM1= 0 81 | ##$TM2= 0 82 | ##$TOPLEV= 0 83 | ##$USERP1= 84 | ##$USERP2= 85 | ##$USERP3= 86 | ##$USERP4= 87 | ##$USERP5= 88 | ##$WDW= 0 89 | ##$XDIM= 8192 90 | ##$YMAX_p= 0 91 | ##$YMIN_p= 0 92 | ##END= 93 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/22/pulseprogram: -------------------------------------------------------------------------------- 1 | # 1 "/u/exp/stan/nmr/lists/pp/zgig.bb" 2 | ;zgig.bb 3 | ;avance-version 4 | ;1D sequence with inverse gated decoupling 5 | 6 | 7 | 8 | # 1 "/u/exp/stan/nmr/lists/pp//Avance.incl" 9 | ;Avance.incl 10 | ; 11 | ;version 99/08/02 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | 37 | 38 | 39 | 40 | 41 | # 7 "/u/exp/stan/nmr/lists/pp/zgig.bb" 42 | 43 | 44 | 45 | "d11=30m" 46 | 47 | 48 | 1 ze 49 | d11 pl12:f2 50 | 2 d1 do:f2 51 | p1 ph1 52 | go=2 ph31 cpd2:f2 53 | wr #0 54 | d11 do:f2 55 | exit 56 | 57 | ph1=0 2 2 0 1 3 3 1 58 | ph31=0 2 2 0 1 3 3 1 59 | 60 | 61 | ;pl1 : f1 channel - power level for pulse (default) 62 | ;pl12: f2 channel - power level for CPD/BB decoupling 63 | ;p1 : f1 channel - high power pulse 64 | ;d1 : relaxation delay; 1-5 * T1 65 | ;d11: delay for disk I/O [30 msec] 66 | ;cpd2: decoupling according to sequence defined by cpdprg2 67 | ;pcpd2: f2 channel - 90 degree pulse for decoupling sequence 68 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/22/scon: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytik GmbH 5 | ##OWNER= kuchel 6 | $$ Thu Nov 1 23:34:48 2001 EST (UT+10h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/jr011101b/22/scon 8 | ##$BLKPA= (0..15) 9 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 | ##$BLKTR= (0..15) 11 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 12 | ##$DE1= 3 13 | ##$DE2= 1 14 | ##$DEADC= 3 15 | ##$DEPA= 0.5 16 | ##$DERX= 2 17 | ##$PHASP4= (0..15) 18 | 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 19 | ##$PHASPR= (0..15) 20 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 21 | ##$SHAPPR= (0..15) 22 | 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 23 | ##END= 24 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/23/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\23\acqu <-- tarantula /v/data/kuchel/nmr/jr011101b/23 acqu 2 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\23\acqum <-- tarantula /v/data/kuchel/nmr/jr011101b/23 acqum 3 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\23\acqums <-- tarantula /v/data/kuchel/nmr/jr011101b/23 acqums 4 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\23\acqus <-- tarantula /v/data/kuchel/nmr/jr011101b/23 acqus 5 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\23\cpdprg2 <-- tarantula /v/data/kuchel/nmr/jr011101b/23 cpdprg2 6 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\23\fid <-- tarantula /v/data/kuchel/nmr/jr011101b/23 fid 7 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\23\format.temp <-- tarantula /v/data/kuchel/nmr/jr011101b/23 format.temp 8 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\23\pulseprogram <-- tarantula /v/data/kuchel/nmr/jr011101b/23 pulseprogram 9 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\23\scon <-- tarantula /v/data/kuchel/nmr/jr011101b/23 scon 10 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/23/acqum: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/23/acqums: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/23/cpdprg2: -------------------------------------------------------------------------------- 1 | 1 pcpd*3:180 2 | pcpd*4:0 3 | pcpd*2:180 4 | pcpd*3:0 5 | pcpd :180 6 | pcpd*2:0 7 | pcpd*4:180 8 | pcpd*2:0 9 | pcpd*3:180 10 | 2 pcpd*3:0 11 | pcpd*4:180 12 | pcpd*2:0 13 | pcpd*3:180 14 | pcpd :0 15 | pcpd*2:180 16 | pcpd*4:0 17 | pcpd*2:180 18 | pcpd*3:0 19 | lo to 2 times 2 20 | 3 pcpd*3:180 21 | pcpd*4:0 22 | pcpd*2:180 23 | pcpd*3:0 24 | pcpd :180 25 | pcpd*2:0 26 | pcpd*4:180 27 | pcpd*2:0 28 | pcpd*3:180 29 | jump to 1 30 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/23/fid: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/23/fid -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/23/pdata/1/1i: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/23/pdata/1/1i -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/23/pdata/1/1r: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/23/pdata/1/1r -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/23/pdata/1/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\23\pdata\1\1i <-- tarantula /v/data/kuchel/nmr/jr011101b/23/pdata/1 1i 2 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\23\pdata\1\1r <-- tarantula /v/data/kuchel/nmr/jr011101b/23/pdata/1 1r 3 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\23\pdata\1\meta <-- tarantula /v/data/kuchel/nmr/jr011101b/23/pdata/1 meta 4 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\23\pdata\1\meta.ext <-- tarantula /v/data/kuchel/nmr/jr011101b/23/pdata/1 meta.ext 5 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\23\pdata\1\outd <-- tarantula /v/data/kuchel/nmr/jr011101b/23/pdata/1 outd 6 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\23\pdata\1\proc <-- tarantula /v/data/kuchel/nmr/jr011101b/23/pdata/1 proc 7 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\23\pdata\1\procs <-- tarantula /v/data/kuchel/nmr/jr011101b/23/pdata/1 procs 8 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/23/pdata/1/outd: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= root 6 | $$ Wed Mar 22 13:59:00 2000 EST (UT+10h) shimtest@bio600 7 | $$ /v/data/shimtest/nmr/glctnp/15/pdata/1/outd 8 | ##$CURPLOT= 9 | ##$CURPRIN= <$laserjet> 10 | ##$DFORMAT= 11 | ##$LAYOUT= <> 12 | ##$LFORMAT= 13 | ##$PFORMAT= 14 | ##$SURQMSG= 1 15 | ##END= 16 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/23/pulseprogram: -------------------------------------------------------------------------------- 1 | # 1 "/u/exp/stan/nmr/lists/pp/zgig.bb" 2 | ;zgig.bb 3 | ;avance-version 4 | ;1D sequence with inverse gated decoupling 5 | 6 | 7 | 8 | # 1 "/u/exp/stan/nmr/lists/pp//Avance.incl" 9 | ;Avance.incl 10 | ; 11 | ;version 99/08/02 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | 37 | 38 | 39 | 40 | 41 | # 7 "/u/exp/stan/nmr/lists/pp/zgig.bb" 42 | 43 | 44 | 45 | "d11=30m" 46 | 47 | 48 | 1 ze 49 | d11 pl12:f2 50 | 2 d1 do:f2 51 | p1 ph1 52 | go=2 ph31 cpd2:f2 53 | wr #0 54 | d11 do:f2 55 | exit 56 | 57 | ph1=0 2 2 0 1 3 3 1 58 | ph31=0 2 2 0 1 3 3 1 59 | 60 | 61 | ;pl1 : f1 channel - power level for pulse (default) 62 | ;pl12: f2 channel - power level for CPD/BB decoupling 63 | ;p1 : f1 channel - high power pulse 64 | ;d1 : relaxation delay; 1-5 * T1 65 | ;d11: delay for disk I/O [30 msec] 66 | ;cpd2: decoupling according to sequence defined by cpdprg2 67 | ;pcpd2: f2 channel - 90 degree pulse for decoupling sequence 68 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/23/scon: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytik GmbH 5 | ##OWNER= kuchel 6 | $$ Thu Nov 1 23:45:07 2001 EST (UT+10h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/jr011101b/23/scon 8 | ##$BLKPA= (0..15) 9 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 | ##$BLKTR= (0..15) 11 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 12 | ##$DE1= 3 13 | ##$DE2= 1 14 | ##$DEADC= 3 15 | ##$DEPA= 0.5 16 | ##$DERX= 2 17 | ##$PHASP4= (0..15) 18 | 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 19 | ##$PHASPR= (0..15) 20 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 21 | ##$SHAPPR= (0..15) 22 | 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 23 | ##END= 24 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/24/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\24\acqu <-- tarantula /v/data/kuchel/nmr/jr011101b/24 acqu 2 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\24\acqum <-- tarantula /v/data/kuchel/nmr/jr011101b/24 acqum 3 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\24\acqums <-- tarantula /v/data/kuchel/nmr/jr011101b/24 acqums 4 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\24\acqus <-- tarantula /v/data/kuchel/nmr/jr011101b/24 acqus 5 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\24\fid <-- tarantula /v/data/kuchel/nmr/jr011101b/24 fid 6 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\24\format.temp <-- tarantula /v/data/kuchel/nmr/jr011101b/24 format.temp 7 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\24\pulseprogram <-- tarantula /v/data/kuchel/nmr/jr011101b/24 pulseprogram 8 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\24\scon <-- tarantula /v/data/kuchel/nmr/jr011101b/24 scon 9 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/24/acqum: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/24/acqums: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/24/fid: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/24/fid -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/24/pdata/1/1i: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/24/pdata/1/1i -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/24/pdata/1/1r: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/24/pdata/1/1r -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/24/pdata/1/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\24\pdata\1\1i <-- tarantula /v/data/kuchel/nmr/jr011101b/24/pdata/1 1i 2 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\24\pdata\1\1r <-- tarantula /v/data/kuchel/nmr/jr011101b/24/pdata/1 1r 3 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\24\pdata\1\meta <-- tarantula /v/data/kuchel/nmr/jr011101b/24/pdata/1 meta 4 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\24\pdata\1\meta.ext <-- tarantula /v/data/kuchel/nmr/jr011101b/24/pdata/1 meta.ext 5 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\24\pdata\1\outd <-- tarantula /v/data/kuchel/nmr/jr011101b/24/pdata/1 outd 6 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\24\pdata\1\proc <-- tarantula /v/data/kuchel/nmr/jr011101b/24/pdata/1 proc 7 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\24\pdata\1\procs <-- tarantula /v/data/kuchel/nmr/jr011101b/24/pdata/1 procs 8 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/24/pdata/1/outd: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= root 6 | $$ Fri Apr 7 10:05:57 2000 EST (UT+11h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/rmcsetest/1/pdata/1/outd 8 | ##$CURPLOT= 9 | ##$CURPRIN= <$laserjet> 10 | ##$DFORMAT= 11 | ##$LAYOUT= <> 12 | ##$LFORMAT= 13 | ##$PFORMAT= 14 | ##$SURQMSG= 1 15 | ##END= 16 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/24/pulseprogram: -------------------------------------------------------------------------------- 1 | # 1 "/u/exp/stan/nmr/lists/pp/zgprse.bb" 2 | ;zgprse.bb 3 | ;avance-version 4 | ;1D spin echo with presaturation 5 | 6 | 7 | 8 | # 1 "/u/exp/stan/nmr/lists/pp//Avance.incl" 9 | ;Avance.incl 10 | ; 11 | ;version 99/08/02 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | 37 | 38 | 39 | 40 | 41 | # 7 "/u/exp/stan/nmr/lists/pp/zgprse.bb" 42 | 43 | 44 | "p2=p1*2" 45 | 46 | "d12=20u" 47 | "d13=3u" 48 | "d2=1s/(cnst2*2)" 49 | 50 | 1 ze 51 | 2 d12 pl9:f1 52 | d1 cw:f1 53 | d13 do:f1 54 | d12 pl1:f1 55 | p1 ph1 56 | d2 57 | p2 ph1 58 | d2 59 | go=2 ph31 60 | wr #0 61 | exit 62 | 63 | 64 | ph1=0 0 1 1 2 2 3 3 65 | ;ph2=0 2 0 2 1 3 1 3 66 | ph31=0 0 1 1 2 2 3 3 67 | 68 | 69 | ;pl1 : f1 channel - power level for pulse (default) 70 | ;p1 : f1 channel - 90 degree high power pulse 71 | ;p2 : f1 channel - 180 degree high power pulse 72 | ;p19: power for presaturation 73 | ;d1 : relaxation delay; 1-5 * T1 74 | ;d2 : 1/(2J)HH 75 | ;cnst2: = J(HH) 76 | ;NS: 8 * n 77 | 78 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/24/scon: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytik GmbH 5 | ##OWNER= kuchel 6 | $$ Fri Nov 2 00:06:36 2001 EST (UT+10h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/jr011101b/24/scon 8 | ##$BLKPA= (0..15) 9 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 | ##$BLKTR= (0..15) 11 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 12 | ##$DE1= 3 13 | ##$DE2= 1 14 | ##$DEADC= 3 15 | ##$DEPA= 0.5 16 | ##$DERX= 2 17 | ##$PHASP4= (0..15) 18 | 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 19 | ##$PHASPR= (0..15) 20 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 21 | ##$SHAPPR= (0..15) 22 | 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 23 | ##END= 24 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/3/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\3\acqu <-- tarantula /v/data/kuchel/nmr/jr011101b/3 acqu 2 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\3\acqum <-- tarantula /v/data/kuchel/nmr/jr011101b/3 acqum 3 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\3\acqums <-- tarantula /v/data/kuchel/nmr/jr011101b/3 acqums 4 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\3\acqus <-- tarantula /v/data/kuchel/nmr/jr011101b/3 acqus 5 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\3\fid <-- tarantula /v/data/kuchel/nmr/jr011101b/3 fid 6 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\3\format.temp <-- tarantula /v/data/kuchel/nmr/jr011101b/3 format.temp 7 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\3\pulseprogram <-- tarantula /v/data/kuchel/nmr/jr011101b/3 pulseprogram 8 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\3\scon <-- tarantula /v/data/kuchel/nmr/jr011101b/3 scon 9 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/3/acqum: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/3/acqums: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/3/fid: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/3/fid -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/3/pdata/1/1i: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/3/pdata/1/1i -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/3/pdata/1/1r: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/3/pdata/1/1r -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/3/pdata/1/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\3\pdata\1\1i <-- tarantula /v/data/kuchel/nmr/jr011101b/3/pdata/1 1i 2 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\3\pdata\1\1r <-- tarantula /v/data/kuchel/nmr/jr011101b/3/pdata/1 1r 3 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\3\pdata\1\meta <-- tarantula /v/data/kuchel/nmr/jr011101b/3/pdata/1 meta 4 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\3\pdata\1\meta.ext <-- tarantula /v/data/kuchel/nmr/jr011101b/3/pdata/1 meta.ext 5 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\3\pdata\1\outd <-- tarantula /v/data/kuchel/nmr/jr011101b/3/pdata/1 outd 6 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\3\pdata\1\proc <-- tarantula /v/data/kuchel/nmr/jr011101b/3/pdata/1 proc 7 | 101.11.05 12:00 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\3\pdata\1\procs <-- tarantula /v/data/kuchel/nmr/jr011101b/3/pdata/1 procs 8 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/3/pdata/1/outd: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= root 6 | $$ Fri Apr 7 10:05:57 2000 EST (UT+11h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/rmcsetest/1/pdata/1/outd 8 | ##$CURPLOT= 9 | ##$CURPRIN= <$laserjet> 10 | ##$DFORMAT= 11 | ##$LAYOUT= <> 12 | ##$LFORMAT= 13 | ##$PFORMAT= 14 | ##$SURQMSG= 1 15 | ##END= 16 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/3/pulseprogram: -------------------------------------------------------------------------------- 1 | # 1 "/u/exp/stan/nmr/lists/pp/zgprse.bb" 2 | ;zgprse.bb 3 | ;avance-version 4 | ;1D spin echo with presaturation 5 | 6 | 7 | 8 | # 1 "/u/exp/stan/nmr/lists/pp//Avance.incl" 9 | ;Avance.incl 10 | ; 11 | ;version 99/08/02 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | 37 | 38 | 39 | 40 | 41 | # 7 "/u/exp/stan/nmr/lists/pp/zgprse.bb" 42 | 43 | 44 | "p2=p1*2" 45 | 46 | "d12=20u" 47 | "d13=3u" 48 | "d2=1s/(cnst2*2)" 49 | 50 | 1 ze 51 | 2 d12 pl9:f1 52 | d1 cw:f1 53 | d13 do:f1 54 | d12 pl1:f1 55 | p1 ph1 56 | d2 57 | p2 ph1 58 | d2 59 | go=2 ph31 60 | wr #0 61 | exit 62 | 63 | 64 | ph1=0 0 1 1 2 2 3 3 65 | ;ph2=0 2 0 2 1 3 1 3 66 | ph31=0 0 1 1 2 2 3 3 67 | 68 | 69 | ;pl1 : f1 channel - power level for pulse (default) 70 | ;p1 : f1 channel - 90 degree high power pulse 71 | ;p2 : f1 channel - 180 degree high power pulse 72 | ;p19: power for presaturation 73 | ;d1 : relaxation delay; 1-5 * T1 74 | ;d2 : 1/(2J)HH 75 | ;cnst2: = J(HH) 76 | ;NS: 8 * n 77 | 78 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/3/scon: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytik GmbH 5 | ##OWNER= kuchel 6 | $$ Thu Nov 1 19:23:50 2001 EST (UT+10h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/jr011101b/3/scon 8 | ##$BLKPA= (0..15) 9 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 | ##$BLKTR= (0..15) 11 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 12 | ##$DE1= 3 13 | ##$DE2= 1 14 | ##$DEADC= 3 15 | ##$DEPA= 0.5 16 | ##$DERX= 2 17 | ##$PHASP4= (0..15) 18 | 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 19 | ##$PHASPR= (0..15) 20 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 21 | ##$SHAPPR= (0..15) 22 | 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 23 | ##END= 24 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/4/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 12:01 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\4\acqu <-- tarantula /v/data/kuchel/nmr/jr011101b/4 acqu 2 | 101.11.05 12:01 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\4\acqum <-- tarantula /v/data/kuchel/nmr/jr011101b/4 acqum 3 | 101.11.05 12:01 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\4\acqums <-- tarantula /v/data/kuchel/nmr/jr011101b/4 acqums 4 | 101.11.05 12:01 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\4\acqus <-- tarantula /v/data/kuchel/nmr/jr011101b/4 acqus 5 | 101.11.05 12:01 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\4\cpdprg2 <-- tarantula /v/data/kuchel/nmr/jr011101b/4 cpdprg2 6 | 101.11.05 12:01 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\4\fid <-- tarantula /v/data/kuchel/nmr/jr011101b/4 fid 7 | 101.11.05 12:01 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\4\format.temp <-- tarantula /v/data/kuchel/nmr/jr011101b/4 format.temp 8 | 101.11.05 12:01 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\4\pulseprogram <-- tarantula /v/data/kuchel/nmr/jr011101b/4 pulseprogram 9 | 101.11.05 12:01 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\4\scon <-- tarantula /v/data/kuchel/nmr/jr011101b/4 scon 10 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/4/acqum: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/4/acqums: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/4/cpdprg2: -------------------------------------------------------------------------------- 1 | 1 pcpd*3:180 2 | pcpd*4:0 3 | pcpd*2:180 4 | pcpd*3:0 5 | pcpd :180 6 | pcpd*2:0 7 | pcpd*4:180 8 | pcpd*2:0 9 | pcpd*3:180 10 | 2 pcpd*3:0 11 | pcpd*4:180 12 | pcpd*2:0 13 | pcpd*3:180 14 | pcpd :0 15 | pcpd*2:180 16 | pcpd*4:0 17 | pcpd*2:180 18 | pcpd*3:0 19 | lo to 2 times 2 20 | 3 pcpd*3:180 21 | pcpd*4:0 22 | pcpd*2:180 23 | pcpd*3:0 24 | pcpd :180 25 | pcpd*2:0 26 | pcpd*4:180 27 | pcpd*2:0 28 | pcpd*3:180 29 | jump to 1 30 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/4/fid: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/4/fid -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/4/pdata/1/1i: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/4/pdata/1/1i -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/4/pdata/1/1r: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/4/pdata/1/1r -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/4/pdata/1/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 12:01 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\4\pdata\1\1i <-- tarantula /v/data/kuchel/nmr/jr011101b/4/pdata/1 1i 2 | 101.11.05 12:01 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\4\pdata\1\1r <-- tarantula /v/data/kuchel/nmr/jr011101b/4/pdata/1 1r 3 | 101.11.05 12:01 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\4\pdata\1\meta <-- tarantula /v/data/kuchel/nmr/jr011101b/4/pdata/1 meta 4 | 101.11.05 12:01 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\4\pdata\1\meta.ext <-- tarantula /v/data/kuchel/nmr/jr011101b/4/pdata/1 meta.ext 5 | 101.11.05 12:01 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\4\pdata\1\outd <-- tarantula /v/data/kuchel/nmr/jr011101b/4/pdata/1 outd 6 | 101.11.05 12:01 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\4\pdata\1\proc <-- tarantula /v/data/kuchel/nmr/jr011101b/4/pdata/1 proc 7 | 101.11.05 12:01 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\4\pdata\1\procs <-- tarantula /v/data/kuchel/nmr/jr011101b/4/pdata/1 procs 8 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/4/pdata/1/outd: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= root 6 | $$ Wed Mar 22 13:59:00 2000 EST (UT+10h) shimtest@bio600 7 | $$ /v/data/shimtest/nmr/glctnp/15/pdata/1/outd 8 | ##$CURPLOT= 9 | ##$CURPRIN= <$laserjet> 10 | ##$DFORMAT= 11 | ##$LAYOUT= <> 12 | ##$LFORMAT= 13 | ##$PFORMAT= 14 | ##$SURQMSG= 1 15 | ##END= 16 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/4/pdata/1/proc: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytische Messtechnik GmbH 5 | ##OWNER= guest 6 | $$ Fri Nov 2 16:08:49 2001 EST (UT-10h) kuchel@tarantula 7 | $$ /u/exp/stan/nmr/par/tmpmefp/proc 8 | ##$ABSF1= 10 9 | ##$ABSF2= 0 10 | ##$ABSG= 5 11 | ##$ABSL= 3 12 | ##$ALPHA= 0 13 | ##$AQORDER= 0 14 | ##$ASSFAC= 0 15 | ##$ASSFACI= 0 16 | ##$ASSFACX= 0 17 | ##$ASSWID= 0 18 | ##$AUNMP= 19 | ##$AZFE= 0.1 20 | ##$AZFW= 0.1 21 | ##$BCFW= 0 22 | ##$BC_mod= 2 23 | ##$BYTORDP= 1 24 | ##$COROFFS= 0 25 | ##$DATMOD= 1 26 | ##$DC= 2 27 | ##$DFILT= <> 28 | ##$DTYPP= 0 29 | ##$FCOR= 0.5 30 | ##$FT_mod= 4 31 | ##$GAMMA= 1 32 | ##$GB= 0 33 | ##$INTBC= 1 34 | ##$INTSCL= 1 35 | ##$ISEN= 128 36 | ##$LB= 6 37 | ##$LEV0= 0 38 | ##$LPBIN= 0 39 | ##$MAXI= 10000 40 | ##$MC2= 0 41 | ##$MEAN= 0 42 | ##$ME_mod= 0 43 | ##$MI= 0 44 | ##$NCOEF= 0 45 | ##$NC_proc= 0 46 | ##$NLEV= 6 47 | ##$NOISF1= 0 48 | ##$NOISF2= 0 49 | ##$NSP= 1 50 | ##$NTH_PF= 0 51 | ##$NTH_PI= 0 52 | ##$NZP= 0 53 | ##$OFFSET= 200.547 54 | ##$PC= 1 55 | ##$PHC0= -76.55835 56 | ##$PHC1= -69.6 57 | ##$PH_mod= 0 58 | ##$PKNL= yes 59 | ##$PPARMOD= 0 60 | ##$PSCAL= 0 61 | ##$PSIGN= 0 62 | ##$REVERSE= no 63 | ##$SF= 150.902727693172 64 | ##$SI= 32768 65 | ##$SIGF1= 0 66 | ##$SIGF2= 0 67 | ##$SINO= 400 68 | ##$SIOLD= 32768 69 | ##$SREGLST= <1H.CDCl3> 70 | ##$SSB= 3 71 | ##$STSI= 0 72 | ##$STSR= 0 73 | ##$SW_p= 30303.0303030303 74 | ##$SYMM= 0 75 | ##$S_DEV= 0 76 | ##$TDeff= 0 77 | ##$TDoff= 0 78 | ##$TI= <> 79 | ##$TILT= no 80 | ##$TM1= 0 81 | ##$TM2= 0 82 | ##$TOPLEV= 0 83 | ##$USERP1= 84 | ##$USERP2= 85 | ##$USERP3= 86 | ##$USERP4= 87 | ##$USERP5= 88 | ##$WDW= 0 89 | ##$XDIM= 8192 90 | ##$YMAX_p= 0 91 | ##$YMIN_p= 0 92 | ##END= 93 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/4/pulseprogram: -------------------------------------------------------------------------------- 1 | # 1 "/u/exp/stan/nmr/lists/pp/zgig.bb" 2 | ;zgig.bb 3 | ;avance-version 4 | ;1D sequence with inverse gated decoupling 5 | 6 | 7 | 8 | # 1 "/u/exp/stan/nmr/lists/pp//Avance.incl" 9 | ;Avance.incl 10 | ; 11 | ;version 99/08/02 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | 37 | 38 | 39 | 40 | 41 | # 7 "/u/exp/stan/nmr/lists/pp/zgig.bb" 42 | 43 | 44 | 45 | "d11=30m" 46 | 47 | 48 | 1 ze 49 | d11 pl12:f2 50 | 2 d1 do:f2 51 | p1 ph1 52 | go=2 ph31 cpd2:f2 53 | wr #0 54 | d11 do:f2 55 | exit 56 | 57 | ph1=0 2 2 0 1 3 3 1 58 | ph31=0 2 2 0 1 3 3 1 59 | 60 | 61 | ;pl1 : f1 channel - power level for pulse (default) 62 | ;pl12: f2 channel - power level for CPD/BB decoupling 63 | ;p1 : f1 channel - high power pulse 64 | ;d1 : relaxation delay; 1-5 * T1 65 | ;d11: delay for disk I/O [30 msec] 66 | ;cpd2: decoupling according to sequence defined by cpdprg2 67 | ;pcpd2: f2 channel - 90 degree pulse for decoupling sequence 68 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/4/scon: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytik GmbH 5 | ##OWNER= kuchel 6 | $$ Thu Nov 1 19:32:26 2001 EST (UT+10h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/jr011101b/4/scon 8 | ##$BLKPA= (0..15) 9 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 | ##$BLKTR= (0..15) 11 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 12 | ##$DE1= 3 13 | ##$DE2= 1 14 | ##$DEADC= 3 15 | ##$DEPA= 0.5 16 | ##$DERX= 2 17 | ##$PHASP4= (0..15) 18 | 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 19 | ##$PHASPR= (0..15) 20 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 21 | ##$SHAPPR= (0..15) 22 | 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 23 | ##END= 24 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/5/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 12:02 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\5\acqu <-- tarantula /v/data/kuchel/nmr/jr011101b/5 acqu 2 | 101.11.05 12:02 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\5\acqum <-- tarantula /v/data/kuchel/nmr/jr011101b/5 acqum 3 | 101.11.05 12:02 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\5\acqums <-- tarantula /v/data/kuchel/nmr/jr011101b/5 acqums 4 | 101.11.05 12:02 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\5\acqus <-- tarantula /v/data/kuchel/nmr/jr011101b/5 acqus 5 | 101.11.05 12:02 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\5\cpdprg2 <-- tarantula /v/data/kuchel/nmr/jr011101b/5 cpdprg2 6 | 101.11.05 12:02 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\5\fid <-- tarantula /v/data/kuchel/nmr/jr011101b/5 fid 7 | 101.11.05 12:02 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\5\format.temp <-- tarantula /v/data/kuchel/nmr/jr011101b/5 format.temp 8 | 101.11.05 12:02 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\5\pulseprogram <-- tarantula /v/data/kuchel/nmr/jr011101b/5 pulseprogram 9 | 101.11.05 12:02 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\5\scon <-- tarantula /v/data/kuchel/nmr/jr011101b/5 scon 10 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/5/acqum: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/5/acqums: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/5/cpdprg2: -------------------------------------------------------------------------------- 1 | 1 pcpd*3:180 2 | pcpd*4:0 3 | pcpd*2:180 4 | pcpd*3:0 5 | pcpd :180 6 | pcpd*2:0 7 | pcpd*4:180 8 | pcpd*2:0 9 | pcpd*3:180 10 | 2 pcpd*3:0 11 | pcpd*4:180 12 | pcpd*2:0 13 | pcpd*3:180 14 | pcpd :0 15 | pcpd*2:180 16 | pcpd*4:0 17 | pcpd*2:180 18 | pcpd*3:0 19 | lo to 2 times 2 20 | 3 pcpd*3:180 21 | pcpd*4:0 22 | pcpd*2:180 23 | pcpd*3:0 24 | pcpd :180 25 | pcpd*2:0 26 | pcpd*4:180 27 | pcpd*2:0 28 | pcpd*3:180 29 | jump to 1 30 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/5/fid: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/5/fid -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/5/pdata/1/1i: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/5/pdata/1/1i -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/5/pdata/1/1r: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/5/pdata/1/1r -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/5/pdata/1/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 12:02 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\5\pdata\1\1i <-- tarantula /v/data/kuchel/nmr/jr011101b/5/pdata/1 1i 2 | 101.11.05 12:02 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\5\pdata\1\1r <-- tarantula /v/data/kuchel/nmr/jr011101b/5/pdata/1 1r 3 | 101.11.05 12:02 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\5\pdata\1\meta <-- tarantula /v/data/kuchel/nmr/jr011101b/5/pdata/1 meta 4 | 101.11.05 12:02 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\5\pdata\1\meta.ext <-- tarantula /v/data/kuchel/nmr/jr011101b/5/pdata/1 meta.ext 5 | 101.11.05 12:02 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\5\pdata\1\outd <-- tarantula /v/data/kuchel/nmr/jr011101b/5/pdata/1 outd 6 | 101.11.05 12:02 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\5\pdata\1\proc <-- tarantula /v/data/kuchel/nmr/jr011101b/5/pdata/1 proc 7 | 101.11.05 12:02 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\5\pdata\1\procs <-- tarantula /v/data/kuchel/nmr/jr011101b/5/pdata/1 procs 8 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/5/pdata/1/outd: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= root 6 | $$ Wed Mar 22 13:59:00 2000 EST (UT+10h) shimtest@bio600 7 | $$ /v/data/shimtest/nmr/glctnp/15/pdata/1/outd 8 | ##$CURPLOT= 9 | ##$CURPRIN= <$laserjet> 10 | ##$DFORMAT= 11 | ##$LAYOUT= <> 12 | ##$LFORMAT= 13 | ##$PFORMAT= 14 | ##$SURQMSG= 1 15 | ##END= 16 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/5/pdata/1/proc: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytische Messtechnik GmbH 5 | ##OWNER= guest 6 | $$ Fri Nov 2 16:14:12 2001 EST (UT-10h) kuchel@tarantula 7 | $$ /u/exp/stan/nmr/par/tmpmefp/proc 8 | ##$ABSF1= -5 9 | ##$ABSF2= -22 10 | ##$ABSG= 5 11 | ##$ABSL= 3 12 | ##$ALPHA= 0 13 | ##$AQORDER= 0 14 | ##$ASSFAC= 0 15 | ##$ASSFACI= 0 16 | ##$ASSFACX= 0 17 | ##$ASSWID= 0 18 | ##$AUNMP= 19 | ##$AZFE= 0.1 20 | ##$AZFW= 0.1 21 | ##$BCFW= 0 22 | ##$BC_mod= 2 23 | ##$BYTORDP= 1 24 | ##$COROFFS= 0 25 | ##$DATMOD= 1 26 | ##$DC= 2 27 | ##$DFILT= <> 28 | ##$DTYPP= 0 29 | ##$FCOR= 0.5 30 | ##$FT_mod= 4 31 | ##$GAMMA= 1 32 | ##$GB= 0.2 33 | ##$INTBC= 1 34 | ##$INTSCL= 1 35 | ##$ISEN= 128 36 | ##$LB= 5 37 | ##$LEV0= 0 38 | ##$LPBIN= 0 39 | ##$MAXI= 10000 40 | ##$MC2= 0 41 | ##$MEAN= 0 42 | ##$ME_mod= 0 43 | ##$MI= 0 44 | ##$NCOEF= 0 45 | ##$NC_proc= 0 46 | ##$NLEV= 6 47 | ##$NOISF1= 0 48 | ##$NOISF2= 0 49 | ##$NSP= 1 50 | ##$NTH_PF= 0 51 | ##$NTH_PI= 0 52 | ##$NZP= 0 53 | ##$OFFSET= 31.47019 54 | ##$PC= 1 55 | ##$PHC0= 257.1432 56 | ##$PHC1= -78.00002 57 | ##$PH_mod= 0 58 | ##$PKNL= yes 59 | ##$PPARMOD= 0 60 | ##$PSCAL= 0 61 | ##$PSIGN= 0 62 | ##$REVERSE= no 63 | ##$SF= 242.936849672479 64 | ##$SI= 65536 65 | ##$SIGF1= 0 66 | ##$SIGF2= 0 67 | ##$SINO= 400 68 | ##$SIOLD= 65536 69 | ##$SREGLST= <1H.CDCl3> 70 | ##$SSB= 3 71 | ##$STSI= 0 72 | ##$STSR= 0 73 | ##$SW_p= 14619.8830409357 74 | ##$SYMM= 0 75 | ##$S_DEV= 0 76 | ##$TDeff= 0 77 | ##$TDoff= 0 78 | ##$TI= <> 79 | ##$TILT= no 80 | ##$TM1= 0 81 | ##$TM2= 0 82 | ##$TOPLEV= 0 83 | ##$USERP1= 84 | ##$USERP2= 85 | ##$USERP3= 86 | ##$USERP4= 87 | ##$USERP5= 88 | ##$WDW= 0 89 | ##$XDIM= 8192 90 | ##$YMAX_p= 0 91 | ##$YMIN_p= 0 92 | ##END= 93 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/5/pulseprogram: -------------------------------------------------------------------------------- 1 | # 1 "/u/exp/stan/nmr/lists/pp/zgig.bb" 2 | ;zgig.bb 3 | ;avance-version 4 | ;1D sequence with inverse gated decoupling 5 | 6 | 7 | 8 | # 1 "/u/exp/stan/nmr/lists/pp//Avance.incl" 9 | ;Avance.incl 10 | ; 11 | ;version 99/08/02 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | 37 | 38 | 39 | 40 | 41 | # 7 "/u/exp/stan/nmr/lists/pp/zgig.bb" 42 | 43 | 44 | 45 | "d11=30m" 46 | 47 | 48 | 1 ze 49 | d11 pl12:f2 50 | 2 d1 do:f2 51 | p1 ph1 52 | go=2 ph31 cpd2:f2 53 | wr #0 54 | d11 do:f2 55 | exit 56 | 57 | ph1=0 2 2 0 1 3 3 1 58 | ph31=0 2 2 0 1 3 3 1 59 | 60 | 61 | ;pl1 : f1 channel - power level for pulse (default) 62 | ;pl12: f2 channel - power level for CPD/BB decoupling 63 | ;p1 : f1 channel - high power pulse 64 | ;d1 : relaxation delay; 1-5 * T1 65 | ;d11: delay for disk I/O [30 msec] 66 | ;cpd2: decoupling according to sequence defined by cpdprg2 67 | ;pcpd2: f2 channel - 90 degree pulse for decoupling sequence 68 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/5/scon: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytik GmbH 5 | ##OWNER= kuchel 6 | $$ Thu Nov 1 19:42:45 2001 EST (UT+10h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/jr011101b/5/scon 8 | ##$BLKPA= (0..15) 9 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 | ##$BLKTR= (0..15) 11 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 12 | ##$DE1= 3 13 | ##$DE2= 1 14 | ##$DEADC= 3 15 | ##$DEPA= 0.5 16 | ##$DERX= 2 17 | ##$PHASP4= (0..15) 18 | 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 19 | ##$PHASPR= (0..15) 20 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 21 | ##$SHAPPR= (0..15) 22 | 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 23 | ##END= 24 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/6/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 12:03 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\6\acqu <-- tarantula /v/data/kuchel/nmr/jr011101b/6 acqu 2 | 101.11.05 12:03 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\6\acqum <-- tarantula /v/data/kuchel/nmr/jr011101b/6 acqum 3 | 101.11.05 12:03 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\6\acqums <-- tarantula /v/data/kuchel/nmr/jr011101b/6 acqums 4 | 101.11.05 12:03 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\6\acqus <-- tarantula /v/data/kuchel/nmr/jr011101b/6 acqus 5 | 101.11.05 12:03 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\6\fid <-- tarantula /v/data/kuchel/nmr/jr011101b/6 fid 6 | 101.11.05 12:03 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\6\format.temp <-- tarantula /v/data/kuchel/nmr/jr011101b/6 format.temp 7 | 101.11.05 12:03 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\6\pulseprogram <-- tarantula /v/data/kuchel/nmr/jr011101b/6 pulseprogram 8 | 101.11.05 12:03 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\6\scon <-- tarantula /v/data/kuchel/nmr/jr011101b/6 scon 9 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/6/acqum: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/6/acqums: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/6/fid: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/6/fid -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/6/pdata/1/1i: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/6/pdata/1/1i -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/6/pdata/1/1r: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/6/pdata/1/1r -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/6/pdata/1/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 12:03 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\6\pdata\1\1i <-- tarantula /v/data/kuchel/nmr/jr011101b/6/pdata/1 1i 2 | 101.11.05 12:03 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\6\pdata\1\1r <-- tarantula /v/data/kuchel/nmr/jr011101b/6/pdata/1 1r 3 | 101.11.05 12:03 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\6\pdata\1\meta <-- tarantula /v/data/kuchel/nmr/jr011101b/6/pdata/1 meta 4 | 101.11.05 12:03 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\6\pdata\1\meta.ext <-- tarantula /v/data/kuchel/nmr/jr011101b/6/pdata/1 meta.ext 5 | 101.11.05 12:03 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\6\pdata\1\outd <-- tarantula /v/data/kuchel/nmr/jr011101b/6/pdata/1 outd 6 | 101.11.05 12:03 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\6\pdata\1\proc <-- tarantula /v/data/kuchel/nmr/jr011101b/6/pdata/1 proc 7 | 101.11.05 12:03 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\6\pdata\1\procs <-- tarantula /v/data/kuchel/nmr/jr011101b/6/pdata/1 procs 8 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/6/pdata/1/outd: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= root 6 | $$ Fri Apr 7 10:05:57 2000 EST (UT+11h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/rmcsetest/1/pdata/1/outd 8 | ##$CURPLOT= 9 | ##$CURPRIN= <$laserjet> 10 | ##$DFORMAT= 11 | ##$LAYOUT= <> 12 | ##$LFORMAT= 13 | ##$PFORMAT= 14 | ##$SURQMSG= 1 15 | ##END= 16 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/6/pulseprogram: -------------------------------------------------------------------------------- 1 | # 1 "/u/exp/stan/nmr/lists/pp/zgprse.bb" 2 | ;zgprse.bb 3 | ;avance-version 4 | ;1D spin echo with presaturation 5 | 6 | 7 | 8 | # 1 "/u/exp/stan/nmr/lists/pp//Avance.incl" 9 | ;Avance.incl 10 | ; 11 | ;version 99/08/02 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | 37 | 38 | 39 | 40 | 41 | # 7 "/u/exp/stan/nmr/lists/pp/zgprse.bb" 42 | 43 | 44 | "p2=p1*2" 45 | 46 | "d12=20u" 47 | "d13=3u" 48 | "d2=1s/(cnst2*2)" 49 | 50 | 1 ze 51 | 2 d12 pl9:f1 52 | d1 cw:f1 53 | d13 do:f1 54 | d12 pl1:f1 55 | p1 ph1 56 | d2 57 | p2 ph1 58 | d2 59 | go=2 ph31 60 | wr #0 61 | exit 62 | 63 | 64 | ph1=0 0 1 1 2 2 3 3 65 | ;ph2=0 2 0 2 1 3 1 3 66 | ph31=0 0 1 1 2 2 3 3 67 | 68 | 69 | ;pl1 : f1 channel - power level for pulse (default) 70 | ;p1 : f1 channel - 90 degree high power pulse 71 | ;p2 : f1 channel - 180 degree high power pulse 72 | ;p19: power for presaturation 73 | ;d1 : relaxation delay; 1-5 * T1 74 | ;d2 : 1/(2J)HH 75 | ;cnst2: = J(HH) 76 | ;NS: 8 * n 77 | 78 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/6/scon: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytik GmbH 5 | ##OWNER= kuchel 6 | $$ Thu Nov 1 20:04:14 2001 EST (UT+10h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/jr011101b/6/scon 8 | ##$BLKPA= (0..15) 9 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 | ##$BLKTR= (0..15) 11 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 12 | ##$DE1= 3 13 | ##$DE2= 1 14 | ##$DEADC= 3 15 | ##$DEPA= 0.5 16 | ##$DERX= 2 17 | ##$PHASP4= (0..15) 18 | 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 19 | ##$PHASPR= (0..15) 20 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 21 | ##$SHAPPR= (0..15) 22 | 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 23 | ##END= 24 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/7/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 12:04 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\7\acqu <-- tarantula /v/data/kuchel/nmr/jr011101b/7 acqu 2 | 101.11.05 12:04 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\7\acqum <-- tarantula /v/data/kuchel/nmr/jr011101b/7 acqum 3 | 101.11.05 12:04 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\7\acqums <-- tarantula /v/data/kuchel/nmr/jr011101b/7 acqums 4 | 101.11.05 12:04 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\7\acqus <-- tarantula /v/data/kuchel/nmr/jr011101b/7 acqus 5 | 101.11.05 12:04 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\7\cpdprg2 <-- tarantula /v/data/kuchel/nmr/jr011101b/7 cpdprg2 6 | 101.11.05 12:04 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\7\fid <-- tarantula /v/data/kuchel/nmr/jr011101b/7 fid 7 | 101.11.05 12:04 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\7\format.temp <-- tarantula /v/data/kuchel/nmr/jr011101b/7 format.temp 8 | 101.11.05 12:04 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\7\pulseprogram <-- tarantula /v/data/kuchel/nmr/jr011101b/7 pulseprogram 9 | 101.11.05 12:04 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\7\scon <-- tarantula /v/data/kuchel/nmr/jr011101b/7 scon 10 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/7/acqum: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/7/acqums: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/7/cpdprg2: -------------------------------------------------------------------------------- 1 | 1 pcpd*3:180 2 | pcpd*4:0 3 | pcpd*2:180 4 | pcpd*3:0 5 | pcpd :180 6 | pcpd*2:0 7 | pcpd*4:180 8 | pcpd*2:0 9 | pcpd*3:180 10 | 2 pcpd*3:0 11 | pcpd*4:180 12 | pcpd*2:0 13 | pcpd*3:180 14 | pcpd :0 15 | pcpd*2:180 16 | pcpd*4:0 17 | pcpd*2:180 18 | pcpd*3:0 19 | lo to 2 times 2 20 | 3 pcpd*3:180 21 | pcpd*4:0 22 | pcpd*2:180 23 | pcpd*3:0 24 | pcpd :180 25 | pcpd*2:0 26 | pcpd*4:180 27 | pcpd*2:0 28 | pcpd*3:180 29 | jump to 1 30 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/7/fid: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/7/fid -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/7/pdata/1/1i: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/7/pdata/1/1i -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/7/pdata/1/1r: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/7/pdata/1/1r -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/7/pdata/1/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 12:04 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\7\pdata\1\1i <-- tarantula /v/data/kuchel/nmr/jr011101b/7/pdata/1 1i 2 | 101.11.05 12:04 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\7\pdata\1\1r <-- tarantula /v/data/kuchel/nmr/jr011101b/7/pdata/1 1r 3 | 101.11.05 12:04 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\7\pdata\1\meta <-- tarantula /v/data/kuchel/nmr/jr011101b/7/pdata/1 meta 4 | 101.11.05 12:04 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\7\pdata\1\meta.ext <-- tarantula /v/data/kuchel/nmr/jr011101b/7/pdata/1 meta.ext 5 | 101.11.05 12:04 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\7\pdata\1\outd <-- tarantula /v/data/kuchel/nmr/jr011101b/7/pdata/1 outd 6 | 101.11.05 12:04 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\7\pdata\1\proc <-- tarantula /v/data/kuchel/nmr/jr011101b/7/pdata/1 proc 7 | 101.11.05 12:04 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\7\pdata\1\procs <-- tarantula /v/data/kuchel/nmr/jr011101b/7/pdata/1 procs 8 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/7/pdata/1/outd: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= root 6 | $$ Wed Mar 22 13:59:00 2000 EST (UT+10h) shimtest@bio600 7 | $$ /v/data/shimtest/nmr/glctnp/15/pdata/1/outd 8 | ##$CURPLOT= 9 | ##$CURPRIN= <$laserjet> 10 | ##$DFORMAT= 11 | ##$LAYOUT= <> 12 | ##$LFORMAT= 13 | ##$PFORMAT= 14 | ##$SURQMSG= 1 15 | ##END= 16 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/7/pdata/1/proc: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytische Messtechnik GmbH 5 | ##OWNER= guest 6 | $$ Fri Nov 2 16:08:49 2001 EST (UT-10h) kuchel@tarantula 7 | $$ /u/exp/stan/nmr/par/tmpmefp/proc 8 | ##$ABSF1= 10 9 | ##$ABSF2= 0 10 | ##$ABSG= 5 11 | ##$ABSL= 3 12 | ##$ALPHA= 0 13 | ##$AQORDER= 0 14 | ##$ASSFAC= 0 15 | ##$ASSFACI= 0 16 | ##$ASSFACX= 0 17 | ##$ASSWID= 0 18 | ##$AUNMP= 19 | ##$AZFE= 0.1 20 | ##$AZFW= 0.1 21 | ##$BCFW= 0 22 | ##$BC_mod= 2 23 | ##$BYTORDP= 1 24 | ##$COROFFS= 0 25 | ##$DATMOD= 1 26 | ##$DC= 2 27 | ##$DFILT= <> 28 | ##$DTYPP= 0 29 | ##$FCOR= 0.5 30 | ##$FT_mod= 4 31 | ##$GAMMA= 1 32 | ##$GB= 0 33 | ##$INTBC= 1 34 | ##$INTSCL= 1 35 | ##$ISEN= 128 36 | ##$LB= 6 37 | ##$LEV0= 0 38 | ##$LPBIN= 0 39 | ##$MAXI= 10000 40 | ##$MC2= 0 41 | ##$MEAN= 0 42 | ##$ME_mod= 0 43 | ##$MI= 0 44 | ##$NCOEF= 0 45 | ##$NC_proc= 0 46 | ##$NLEV= 6 47 | ##$NOISF1= 0 48 | ##$NOISF2= 0 49 | ##$NSP= 1 50 | ##$NTH_PF= 0 51 | ##$NTH_PI= 0 52 | ##$NZP= 0 53 | ##$OFFSET= 200.547 54 | ##$PC= 1 55 | ##$PHC0= -76.55835 56 | ##$PHC1= -69.6 57 | ##$PH_mod= 0 58 | ##$PKNL= yes 59 | ##$PPARMOD= 0 60 | ##$PSCAL= 0 61 | ##$PSIGN= 0 62 | ##$REVERSE= no 63 | ##$SF= 150.902727693172 64 | ##$SI= 32768 65 | ##$SIGF1= 0 66 | ##$SIGF2= 0 67 | ##$SINO= 400 68 | ##$SIOLD= 32768 69 | ##$SREGLST= <1H.CDCl3> 70 | ##$SSB= 3 71 | ##$STSI= 0 72 | ##$STSR= 0 73 | ##$SW_p= 30303.0303030303 74 | ##$SYMM= 0 75 | ##$S_DEV= 0 76 | ##$TDeff= 0 77 | ##$TDoff= 0 78 | ##$TI= <> 79 | ##$TILT= no 80 | ##$TM1= 0 81 | ##$TM2= 0 82 | ##$TOPLEV= 0 83 | ##$USERP1= 84 | ##$USERP2= 85 | ##$USERP3= 86 | ##$USERP4= 87 | ##$USERP5= 88 | ##$WDW= 0 89 | ##$XDIM= 8192 90 | ##$YMAX_p= 0 91 | ##$YMIN_p= 0 92 | ##END= 93 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/7/pulseprogram: -------------------------------------------------------------------------------- 1 | # 1 "/u/exp/stan/nmr/lists/pp/zgig.bb" 2 | ;zgig.bb 3 | ;avance-version 4 | ;1D sequence with inverse gated decoupling 5 | 6 | 7 | 8 | # 1 "/u/exp/stan/nmr/lists/pp//Avance.incl" 9 | ;Avance.incl 10 | ; 11 | ;version 99/08/02 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | 37 | 38 | 39 | 40 | 41 | # 7 "/u/exp/stan/nmr/lists/pp/zgig.bb" 42 | 43 | 44 | 45 | "d11=30m" 46 | 47 | 48 | 1 ze 49 | d11 pl12:f2 50 | 2 d1 do:f2 51 | p1 ph1 52 | go=2 ph31 cpd2:f2 53 | wr #0 54 | d11 do:f2 55 | exit 56 | 57 | ph1=0 2 2 0 1 3 3 1 58 | ph31=0 2 2 0 1 3 3 1 59 | 60 | 61 | ;pl1 : f1 channel - power level for pulse (default) 62 | ;pl12: f2 channel - power level for CPD/BB decoupling 63 | ;p1 : f1 channel - high power pulse 64 | ;d1 : relaxation delay; 1-5 * T1 65 | ;d11: delay for disk I/O [30 msec] 66 | ;cpd2: decoupling according to sequence defined by cpdprg2 67 | ;pcpd2: f2 channel - 90 degree pulse for decoupling sequence 68 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/7/scon: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytik GmbH 5 | ##OWNER= kuchel 6 | $$ Thu Nov 1 20:12:50 2001 EST (UT+10h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/jr011101b/7/scon 8 | ##$BLKPA= (0..15) 9 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 | ##$BLKTR= (0..15) 11 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 12 | ##$DE1= 3 13 | ##$DE2= 1 14 | ##$DEADC= 3 15 | ##$DEPA= 0.5 16 | ##$DERX= 2 17 | ##$PHASP4= (0..15) 18 | 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 19 | ##$PHASPR= (0..15) 20 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 21 | ##$SHAPPR= (0..15) 22 | 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 23 | ##END= 24 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/8/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 12:05 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\8\acqu <-- tarantula /v/data/kuchel/nmr/jr011101b/8 acqu 2 | 101.11.05 12:05 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\8\acqum <-- tarantula /v/data/kuchel/nmr/jr011101b/8 acqum 3 | 101.11.05 12:05 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\8\acqums <-- tarantula /v/data/kuchel/nmr/jr011101b/8 acqums 4 | 101.11.05 12:05 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\8\acqus <-- tarantula /v/data/kuchel/nmr/jr011101b/8 acqus 5 | 101.11.05 12:05 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\8\cpdprg2 <-- tarantula /v/data/kuchel/nmr/jr011101b/8 cpdprg2 6 | 101.11.05 12:05 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\8\fid <-- tarantula /v/data/kuchel/nmr/jr011101b/8 fid 7 | 101.11.05 12:05 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\8\format.temp <-- tarantula /v/data/kuchel/nmr/jr011101b/8 format.temp 8 | 101.11.05 12:05 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\8\pulseprogram <-- tarantula /v/data/kuchel/nmr/jr011101b/8 pulseprogram 9 | 101.11.05 12:05 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\8\scon <-- tarantula /v/data/kuchel/nmr/jr011101b/8 scon 10 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/8/acqum: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/8/acqums: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/8/cpdprg2: -------------------------------------------------------------------------------- 1 | 1 pcpd*3:180 2 | pcpd*4:0 3 | pcpd*2:180 4 | pcpd*3:0 5 | pcpd :180 6 | pcpd*2:0 7 | pcpd*4:180 8 | pcpd*2:0 9 | pcpd*3:180 10 | 2 pcpd*3:0 11 | pcpd*4:180 12 | pcpd*2:0 13 | pcpd*3:180 14 | pcpd :0 15 | pcpd*2:180 16 | pcpd*4:0 17 | pcpd*2:180 18 | pcpd*3:0 19 | lo to 2 times 2 20 | 3 pcpd*3:180 21 | pcpd*4:0 22 | pcpd*2:180 23 | pcpd*3:0 24 | pcpd :180 25 | pcpd*2:0 26 | pcpd*4:180 27 | pcpd*2:0 28 | pcpd*3:180 29 | jump to 1 30 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/8/fid: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/8/fid -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/8/pdata/1/1i: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/8/pdata/1/1i -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/8/pdata/1/1r: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/8/pdata/1/1r -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/8/pdata/1/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 12:05 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\8\pdata\1\1i <-- tarantula /v/data/kuchel/nmr/jr011101b/8/pdata/1 1i 2 | 101.11.05 12:05 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\8\pdata\1\1r <-- tarantula /v/data/kuchel/nmr/jr011101b/8/pdata/1 1r 3 | 101.11.05 12:05 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\8\pdata\1\meta <-- tarantula /v/data/kuchel/nmr/jr011101b/8/pdata/1 meta 4 | 101.11.05 12:05 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\8\pdata\1\meta.ext <-- tarantula /v/data/kuchel/nmr/jr011101b/8/pdata/1 meta.ext 5 | 101.11.05 12:05 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\8\pdata\1\outd <-- tarantula /v/data/kuchel/nmr/jr011101b/8/pdata/1 outd 6 | 101.11.05 12:05 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\8\pdata\1\proc <-- tarantula /v/data/kuchel/nmr/jr011101b/8/pdata/1 proc 7 | 101.11.05 12:05 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\8\pdata\1\procs <-- tarantula /v/data/kuchel/nmr/jr011101b/8/pdata/1 procs 8 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/8/pdata/1/outd: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= root 6 | $$ Wed Mar 22 13:59:00 2000 EST (UT+10h) shimtest@bio600 7 | $$ /v/data/shimtest/nmr/glctnp/15/pdata/1/outd 8 | ##$CURPLOT= 9 | ##$CURPRIN= <$laserjet> 10 | ##$DFORMAT= 11 | ##$LAYOUT= <> 12 | ##$LFORMAT= 13 | ##$PFORMAT= 14 | ##$SURQMSG= 1 15 | ##END= 16 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/8/pdata/1/proc: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytische Messtechnik GmbH 5 | ##OWNER= guest 6 | $$ Fri Nov 2 16:14:12 2001 EST (UT-10h) kuchel@tarantula 7 | $$ /u/exp/stan/nmr/par/tmpmefp/proc 8 | ##$ABSF1= -5 9 | ##$ABSF2= -22 10 | ##$ABSG= 5 11 | ##$ABSL= 3 12 | ##$ALPHA= 0 13 | ##$AQORDER= 0 14 | ##$ASSFAC= 0 15 | ##$ASSFACI= 0 16 | ##$ASSFACX= 0 17 | ##$ASSWID= 0 18 | ##$AUNMP= 19 | ##$AZFE= 0.1 20 | ##$AZFW= 0.1 21 | ##$BCFW= 0 22 | ##$BC_mod= 2 23 | ##$BYTORDP= 1 24 | ##$COROFFS= 0 25 | ##$DATMOD= 1 26 | ##$DC= 2 27 | ##$DFILT= <> 28 | ##$DTYPP= 0 29 | ##$FCOR= 0.5 30 | ##$FT_mod= 4 31 | ##$GAMMA= 1 32 | ##$GB= 0.2 33 | ##$INTBC= 1 34 | ##$INTSCL= 1 35 | ##$ISEN= 128 36 | ##$LB= 5 37 | ##$LEV0= 0 38 | ##$LPBIN= 0 39 | ##$MAXI= 10000 40 | ##$MC2= 0 41 | ##$MEAN= 0 42 | ##$ME_mod= 0 43 | ##$MI= 0 44 | ##$NCOEF= 0 45 | ##$NC_proc= 0 46 | ##$NLEV= 6 47 | ##$NOISF1= 0 48 | ##$NOISF2= 0 49 | ##$NSP= 1 50 | ##$NTH_PF= 0 51 | ##$NTH_PI= 0 52 | ##$NZP= 0 53 | ##$OFFSET= 31.47019 54 | ##$PC= 1 55 | ##$PHC0= 257.1432 56 | ##$PHC1= -78.00002 57 | ##$PH_mod= 0 58 | ##$PKNL= yes 59 | ##$PPARMOD= 0 60 | ##$PSCAL= 0 61 | ##$PSIGN= 0 62 | ##$REVERSE= no 63 | ##$SF= 242.936849672479 64 | ##$SI= 65536 65 | ##$SIGF1= 0 66 | ##$SIGF2= 0 67 | ##$SINO= 400 68 | ##$SIOLD= 65536 69 | ##$SREGLST= <1H.CDCl3> 70 | ##$SSB= 3 71 | ##$STSI= 0 72 | ##$STSR= 0 73 | ##$SW_p= 14619.8830409357 74 | ##$SYMM= 0 75 | ##$S_DEV= 0 76 | ##$TDeff= 0 77 | ##$TDoff= 0 78 | ##$TI= <> 79 | ##$TILT= no 80 | ##$TM1= 0 81 | ##$TM2= 0 82 | ##$TOPLEV= 0 83 | ##$USERP1= 84 | ##$USERP2= 85 | ##$USERP3= 86 | ##$USERP4= 87 | ##$USERP5= 88 | ##$WDW= 0 89 | ##$XDIM= 8192 90 | ##$YMAX_p= 0 91 | ##$YMIN_p= 0 92 | ##END= 93 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/8/pulseprogram: -------------------------------------------------------------------------------- 1 | # 1 "/u/exp/stan/nmr/lists/pp/zgig.bb" 2 | ;zgig.bb 3 | ;avance-version 4 | ;1D sequence with inverse gated decoupling 5 | 6 | 7 | 8 | # 1 "/u/exp/stan/nmr/lists/pp//Avance.incl" 9 | ;Avance.incl 10 | ; 11 | ;version 99/08/02 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | 37 | 38 | 39 | 40 | 41 | # 7 "/u/exp/stan/nmr/lists/pp/zgig.bb" 42 | 43 | 44 | 45 | "d11=30m" 46 | 47 | 48 | 1 ze 49 | d11 pl12:f2 50 | 2 d1 do:f2 51 | p1 ph1 52 | go=2 ph31 cpd2:f2 53 | wr #0 54 | d11 do:f2 55 | exit 56 | 57 | ph1=0 2 2 0 1 3 3 1 58 | ph31=0 2 2 0 1 3 3 1 59 | 60 | 61 | ;pl1 : f1 channel - power level for pulse (default) 62 | ;pl12: f2 channel - power level for CPD/BB decoupling 63 | ;p1 : f1 channel - high power pulse 64 | ;d1 : relaxation delay; 1-5 * T1 65 | ;d11: delay for disk I/O [30 msec] 66 | ;cpd2: decoupling according to sequence defined by cpdprg2 67 | ;pcpd2: f2 channel - 90 degree pulse for decoupling sequence 68 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/8/scon: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytik GmbH 5 | ##OWNER= kuchel 6 | $$ Thu Nov 1 20:23:10 2001 EST (UT+10h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/jr011101b/8/scon 8 | ##$BLKPA= (0..15) 9 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 | ##$BLKTR= (0..15) 11 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 12 | ##$DE1= 3 13 | ##$DE2= 1 14 | ##$DEADC= 3 15 | ##$DEPA= 0.5 16 | ##$DERX= 2 17 | ##$PHASP4= (0..15) 18 | 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 19 | ##$PHASPR= (0..15) 20 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 21 | ##$SHAPPR= (0..15) 22 | 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 23 | ##END= 24 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/9/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 12:05 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\9\acqu <-- tarantula /v/data/kuchel/nmr/jr011101b/9 acqu 2 | 101.11.05 12:05 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\9\acqum <-- tarantula /v/data/kuchel/nmr/jr011101b/9 acqum 3 | 101.11.05 12:05 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\9\acqums <-- tarantula /v/data/kuchel/nmr/jr011101b/9 acqums 4 | 101.11.05 12:05 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\9\acqus <-- tarantula /v/data/kuchel/nmr/jr011101b/9 acqus 5 | 101.11.05 12:05 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\9\fid <-- tarantula /v/data/kuchel/nmr/jr011101b/9 fid 6 | 101.11.05 12:05 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\9\format.temp <-- tarantula /v/data/kuchel/nmr/jr011101b/9 format.temp 7 | 101.11.05 12:05 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\9\pulseprogram <-- tarantula /v/data/kuchel/nmr/jr011101b/9 pulseprogram 8 | 101.11.05 12:05 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\9\scon <-- tarantula /v/data/kuchel/nmr/jr011101b/9 scon 9 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/9/acqum: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/9/acqums: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, UXNMR Version 940510.B.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= UXNMR Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= moj 6 | $$ Wed Nov 2 06:19:44 1994 7 | $$ File: /z/data/moj/nmr/gradshimdata/1/acqum 8 | ##$NPROJEC= 32 9 | ##$NSLICES= 32 10 | ##END= 11 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/9/fid: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/9/fid -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/9/pdata/1/1i: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/9/pdata/1/1i -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/9/pdata/1/1r: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/bruker2/9/pdata/1/1r -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/9/pdata/1/WS_FTP.LOG: -------------------------------------------------------------------------------- 1 | 101.11.05 12:05 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\9\pdata\1\1i <-- tarantula /v/data/kuchel/nmr/jr011101b/9/pdata/1 1i 2 | 101.11.05 12:05 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\9\pdata\1\1r <-- tarantula /v/data/kuchel/nmr/jr011101b/9/pdata/1 1r 3 | 101.11.05 12:05 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\9\pdata\1\meta <-- tarantula /v/data/kuchel/nmr/jr011101b/9/pdata/1 meta 4 | 101.11.05 12:05 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\9\pdata\1\meta.ext <-- tarantula /v/data/kuchel/nmr/jr011101b/9/pdata/1 meta.ext 5 | 101.11.05 12:05 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\9\pdata\1\outd <-- tarantula /v/data/kuchel/nmr/jr011101b/9/pdata/1 outd 6 | 101.11.05 12:05 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\9\pdata\1\proc <-- tarantula /v/data/kuchel/nmr/jr011101b/9/pdata/1 proc 7 | 101.11.05 12:05 B c:\Bruker\XWIN-NMR\data\kuchel\nmr\jr011101b\9\pdata\1\procs <-- tarantula /v/data/kuchel/nmr/jr011101b/9/pdata/1 procs 8 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/9/pdata/1/outd: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH 5 | ##OWNER= root 6 | $$ Fri Apr 7 10:05:57 2000 EST (UT+11h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/rmcsetest/1/pdata/1/outd 8 | ##$CURPLOT= 9 | ##$CURPRIN= <$laserjet> 10 | ##$DFORMAT= 11 | ##$LAYOUT= <> 12 | ##$LFORMAT= 13 | ##$PFORMAT= 14 | ##$SURQMSG= 1 15 | ##END= 16 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/9/pulseprogram: -------------------------------------------------------------------------------- 1 | # 1 "/u/exp/stan/nmr/lists/pp/zgprse.bb" 2 | ;zgprse.bb 3 | ;avance-version 4 | ;1D spin echo with presaturation 5 | 6 | 7 | 8 | # 1 "/u/exp/stan/nmr/lists/pp//Avance.incl" 9 | ;Avance.incl 10 | ; 11 | ;version 99/08/02 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | 37 | 38 | 39 | 40 | 41 | # 7 "/u/exp/stan/nmr/lists/pp/zgprse.bb" 42 | 43 | 44 | "p2=p1*2" 45 | 46 | "d12=20u" 47 | "d13=3u" 48 | "d2=1s/(cnst2*2)" 49 | 50 | 1 ze 51 | 2 d12 pl9:f1 52 | d1 cw:f1 53 | d13 do:f1 54 | d12 pl1:f1 55 | p1 ph1 56 | d2 57 | p2 ph1 58 | d2 59 | go=2 ph31 60 | wr #0 61 | exit 62 | 63 | 64 | ph1=0 0 1 1 2 2 3 3 65 | ;ph2=0 2 0 2 1 3 1 3 66 | ph31=0 0 1 1 2 2 3 3 67 | 68 | 69 | ;pl1 : f1 channel - power level for pulse (default) 70 | ;p1 : f1 channel - 90 degree high power pulse 71 | ;p2 : f1 channel - 180 degree high power pulse 72 | ;p19: power for presaturation 73 | ;d1 : relaxation delay; 1-5 * T1 74 | ;d2 : 1/(2J)HH 75 | ;cnst2: = J(HH) 76 | ;NS: 8 * n 77 | 78 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/bruker2/9/scon: -------------------------------------------------------------------------------- 1 | ##TITLE= Parameter file, XWIN-NMR Version 2.6 2 | ##JCAMPDX= 5.0 3 | ##DATATYPE= Parameter Values 4 | ##ORIGIN= Bruker Analytik GmbH 5 | ##OWNER= kuchel 6 | $$ Thu Nov 1 20:44:35 2001 EST (UT+10h) kuchel@bio600 7 | $$ /v/data/kuchel/nmr/jr011101b/9/scon 8 | ##$BLKPA= (0..15) 9 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 | ##$BLKTR= (0..15) 11 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 12 | ##$DE1= 3 13 | ##$DE2= 1 14 | ##$DEADC= 3 15 | ##$DEPA= 0.5 16 | ##$DERX= 2 17 | ##$PHASP4= (0..15) 18 | 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 19 | ##$PHASPR= (0..15) 20 | 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 21 | ##$SHAPPR= (0..15) 22 | 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 23 | ##END= 24 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/test1.fid/fid: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/test1.fid/fid -------------------------------------------------------------------------------- /nmrpy/tests/test_data/test1.fid/log: -------------------------------------------------------------------------------- 1 | Sun Dec 6 14:15:09 2015: Experiment started 2 | Sun Dec 6 15:11:02 2015: Acquisition complete 3 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/test1.fid/text: -------------------------------------------------------------------------------- 1 | Std proton 2 | 3 | -------------------------------------------------------------------------------- /nmrpy/tests/test_data/test1.nmrpy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/test1.nmrpy -------------------------------------------------------------------------------- /nmrpy/tests/test_data/test2.fid/fid: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NMRPy/nmrpy/19a947baa350e93da699d12c88d3937583dbc239/nmrpy/tests/test_data/test2.fid/fid -------------------------------------------------------------------------------- /nmrpy/tests/test_data/test2.fid/text: -------------------------------------------------------------------------------- 1 | STANDARD PHOSPHORUS PARAMETERS 2 | -------------------------------------------------------------------------------- /nmrpy/version.py: -------------------------------------------------------------------------------- 1 | __version__ = '0.2.8' 2 | -------------------------------------------------------------------------------- /packaging/conda/meta.yaml: -------------------------------------------------------------------------------- 1 | {% set data = load_setup_py_data() %} 2 | {% set version = data.get('version') %} 3 | 4 | package: 5 | name: nmrpy 6 | version: {{ version }} 7 | 8 | source: 9 | path: ../.. 10 | #url: https://pypi.io/packages/source/n/nmrpy/nmrpy-{{ version }}.tar.gz 11 | #sha256: 1f5a0030e1ec7399e4c6cc38cb64c23a89c631c43009485a3b36bd89caf247db 12 | #git_url: https://github.com/NMRPy/nmrpy.git 13 | #git_rev: 0.2.3 14 | 15 | build: 16 | noarch: python 17 | number: 0 18 | include_recipe: True 19 | script: python -m pip install --no-deps --ignore-installed . -vv 20 | 21 | requirements: 22 | host: 23 | - ipympl >=0.4.0 24 | - lmfit >=0.9.10 25 | - matplotlib >=3.0.0 26 | - nmrglue >=0.6 27 | - notebook >=6.0.0 28 | - numpy >=1.15 29 | - python >=3.5 30 | - scipy 31 | - pip 32 | run: 33 | - ipympl >=0.4.0 34 | - lmfit >=0.9.10 35 | - matplotlib >=3.0.0 36 | - nmrglue >=0.6 37 | - notebook >=6.0.0 38 | - numpy >=1.15 39 | - python >=3.5 40 | - scipy 41 | 42 | test: 43 | imports: 44 | - nmrpy 45 | - nmrpy.tests 46 | commands: 47 | - python -s -c "import nmrpy; nmrpy.test('noplot')" 48 | 49 | about: 50 | home: "https://github.com/NMRPy/nmrpy" 51 | license: New BSD 52 | license_family: BSD 53 | license_file: LICENSE.txt 54 | summary: "A suite of tools for processing and analysing NMR spectra in Python." 55 | doc_url: https://nmrpy.readthedocs.io/en/latest/ 56 | 57 | extra: 58 | recipe-maintainers: 59 | - jmrohwer 60 | maintainers: 61 | - Johann M. Rohwer 62 | -------------------------------------------------------------------------------- /requirements.txt: -------------------------------------------------------------------------------- 1 | numpy 2 | scipy 3 | matplotlib>=3.0.0 4 | ipympl>=0.4.0 5 | notebook>=6.0.0 6 | ipython>=7.0.0 7 | lmfit>=0.9.10 8 | nmrglue>=0.6 9 | -------------------------------------------------------------------------------- /ruff.toml: -------------------------------------------------------------------------------- 1 | [format] 2 | quote-style = "single" 3 | -------------------------------------------------------------------------------- /runtests.sh: -------------------------------------------------------------------------------- 1 | coverage run --source=. -m unittest discover -s nmrpy/tests/ -p "nmrpy_tests.py" 2 | coverage report 3 | coverage html -d nmrpy/tests/coverage_html 4 | echo "coverage html stored in nmrpy/tests/coverage_html" 5 | --------------------------------------------------------------------------------