├── .github └── workflows │ ├── pyChemometrics-PyPI-publish.yml │ ├── pyChemometrics-test-ci-monthly.yml │ └── pyChemometrics-test-ci.yml ├── .gitignore ├── LICENSE ├── MANIFEST ├── README.md ├── develop ├── add_params_temp_pca.py ├── add_params_temp_pls.py ├── add_params_temp_plsda.py └── add_params_temp_scaler.py ├── docs ├── Makefile ├── conf.py ├── index.rst ├── make.bat ├── objects.rst └── tutorial.rst ├── pyChemometrics ├── ChemometricsPCA.py ├── ChemometricsPLS.py ├── ChemometricsPLSDA.py ├── ChemometricsPLS_LDA.py ├── ChemometricsPLS_Logistic.py ├── ChemometricsScaler.py ├── PCAPlotMixin.py ├── PLSDAPlotMixin.py ├── PLSPlotMixin.py ├── PlotMixin.py └── __init__.py ├── requirements.txt ├── setup.cfg ├── setup.py └── tests ├── R comparisons └── generate_pls_params.R ├── __init__.py ├── develop_tests ├── test_pls_da.py ├── test_pls_logistic.py └── test_pls_qda.py ├── gen_synthetic_datasets.py ├── test_data ├── pca_cvloads.csv ├── pca_dmodx.csv ├── pca_loadings.csv ├── pca_loadings_mc.csv ├── pca_loadings_par.csv ├── pca_scores.csv ├── pca_scores_mc.csv ├── pca_scores_par.csv ├── pls_betas.csv ├── pls_betas_mc.csv ├── pls_betas_par.csv ├── pls_cvweights.csv ├── pls_dmodx.csv ├── pls_loadings_p.csv ├── pls_loadings_q.csv ├── pls_scores_t.csv ├── pls_scores_t_mc.csv ├── pls_scores_t_par.csv ├── pls_scores_u.csv ├── pls_vip.csv ├── pls_vip_mc.csv ├── pls_vip_par.csv ├── pls_weights_c.csv ├── pls_weights_w.csv ├── scaler_xmat_mc.csv ├── scaler_xmat_par.csv ├── scaler_xmat_uv.csv ├── scaler_y_mc.csv ├── scaler_y_par.csv └── scaler_y_uv.csv ├── test_pca.py ├── test_pls_regression.py ├── test_plsobjconsistency.py └── test_scaler_object.py /.github/workflows/pyChemometrics-PyPI-publish.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/.github/workflows/pyChemometrics-PyPI-publish.yml -------------------------------------------------------------------------------- /.github/workflows/pyChemometrics-test-ci-monthly.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/.github/workflows/pyChemometrics-test-ci-monthly.yml -------------------------------------------------------------------------------- /.github/workflows/pyChemometrics-test-ci.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/.github/workflows/pyChemometrics-test-ci.yml -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/LICENSE -------------------------------------------------------------------------------- /MANIFEST: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/MANIFEST -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/README.md -------------------------------------------------------------------------------- /develop/add_params_temp_pca.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/develop/add_params_temp_pca.py -------------------------------------------------------------------------------- /develop/add_params_temp_pls.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/develop/add_params_temp_pls.py -------------------------------------------------------------------------------- /develop/add_params_temp_plsda.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/develop/add_params_temp_plsda.py -------------------------------------------------------------------------------- /develop/add_params_temp_scaler.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/develop/add_params_temp_scaler.py -------------------------------------------------------------------------------- /docs/Makefile: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/docs/Makefile -------------------------------------------------------------------------------- /docs/conf.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/docs/conf.py -------------------------------------------------------------------------------- /docs/index.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/docs/index.rst -------------------------------------------------------------------------------- /docs/make.bat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/docs/make.bat -------------------------------------------------------------------------------- /docs/objects.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/docs/objects.rst -------------------------------------------------------------------------------- /docs/tutorial.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/docs/tutorial.rst -------------------------------------------------------------------------------- /pyChemometrics/ChemometricsPCA.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/pyChemometrics/ChemometricsPCA.py -------------------------------------------------------------------------------- /pyChemometrics/ChemometricsPLS.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/pyChemometrics/ChemometricsPLS.py -------------------------------------------------------------------------------- /pyChemometrics/ChemometricsPLSDA.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/pyChemometrics/ChemometricsPLSDA.py -------------------------------------------------------------------------------- /pyChemometrics/ChemometricsPLS_LDA.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/pyChemometrics/ChemometricsPLS_LDA.py -------------------------------------------------------------------------------- /pyChemometrics/ChemometricsPLS_Logistic.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/pyChemometrics/ChemometricsPLS_Logistic.py -------------------------------------------------------------------------------- /pyChemometrics/ChemometricsScaler.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/pyChemometrics/ChemometricsScaler.py -------------------------------------------------------------------------------- /pyChemometrics/PCAPlotMixin.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/pyChemometrics/PCAPlotMixin.py -------------------------------------------------------------------------------- /pyChemometrics/PLSDAPlotMixin.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/pyChemometrics/PLSDAPlotMixin.py -------------------------------------------------------------------------------- /pyChemometrics/PLSPlotMixin.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/pyChemometrics/PLSPlotMixin.py -------------------------------------------------------------------------------- /pyChemometrics/PlotMixin.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/pyChemometrics/PlotMixin.py -------------------------------------------------------------------------------- /pyChemometrics/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/pyChemometrics/__init__.py -------------------------------------------------------------------------------- /requirements.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/requirements.txt -------------------------------------------------------------------------------- /setup.cfg: -------------------------------------------------------------------------------- 1 | [metadata] 2 | description-file = README.md -------------------------------------------------------------------------------- /setup.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/setup.py -------------------------------------------------------------------------------- /tests/R comparisons/generate_pls_params.R: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/R comparisons/generate_pls_params.R -------------------------------------------------------------------------------- /tests/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /tests/develop_tests/test_pls_da.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/develop_tests/test_pls_da.py -------------------------------------------------------------------------------- /tests/develop_tests/test_pls_logistic.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/develop_tests/test_pls_logistic.py -------------------------------------------------------------------------------- /tests/develop_tests/test_pls_qda.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/develop_tests/test_pls_qda.py -------------------------------------------------------------------------------- /tests/gen_synthetic_datasets.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/gen_synthetic_datasets.py -------------------------------------------------------------------------------- /tests/test_data/pca_cvloads.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_data/pca_cvloads.csv -------------------------------------------------------------------------------- /tests/test_data/pca_dmodx.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_data/pca_dmodx.csv -------------------------------------------------------------------------------- /tests/test_data/pca_loadings.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_data/pca_loadings.csv -------------------------------------------------------------------------------- /tests/test_data/pca_loadings_mc.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_data/pca_loadings_mc.csv -------------------------------------------------------------------------------- /tests/test_data/pca_loadings_par.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_data/pca_loadings_par.csv -------------------------------------------------------------------------------- /tests/test_data/pca_scores.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_data/pca_scores.csv -------------------------------------------------------------------------------- /tests/test_data/pca_scores_mc.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_data/pca_scores_mc.csv -------------------------------------------------------------------------------- /tests/test_data/pca_scores_par.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_data/pca_scores_par.csv -------------------------------------------------------------------------------- /tests/test_data/pls_betas.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_data/pls_betas.csv -------------------------------------------------------------------------------- /tests/test_data/pls_betas_mc.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_data/pls_betas_mc.csv -------------------------------------------------------------------------------- /tests/test_data/pls_betas_par.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_data/pls_betas_par.csv -------------------------------------------------------------------------------- /tests/test_data/pls_cvweights.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_data/pls_cvweights.csv -------------------------------------------------------------------------------- /tests/test_data/pls_dmodx.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_data/pls_dmodx.csv -------------------------------------------------------------------------------- /tests/test_data/pls_loadings_p.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_data/pls_loadings_p.csv -------------------------------------------------------------------------------- /tests/test_data/pls_loadings_q.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_data/pls_loadings_q.csv -------------------------------------------------------------------------------- /tests/test_data/pls_scores_t.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_data/pls_scores_t.csv -------------------------------------------------------------------------------- /tests/test_data/pls_scores_t_mc.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_data/pls_scores_t_mc.csv -------------------------------------------------------------------------------- /tests/test_data/pls_scores_t_par.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_data/pls_scores_t_par.csv -------------------------------------------------------------------------------- /tests/test_data/pls_scores_u.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_data/pls_scores_u.csv -------------------------------------------------------------------------------- /tests/test_data/pls_vip.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_data/pls_vip.csv -------------------------------------------------------------------------------- /tests/test_data/pls_vip_mc.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_data/pls_vip_mc.csv -------------------------------------------------------------------------------- /tests/test_data/pls_vip_par.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_data/pls_vip_par.csv -------------------------------------------------------------------------------- /tests/test_data/pls_weights_c.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_data/pls_weights_c.csv -------------------------------------------------------------------------------- /tests/test_data/pls_weights_w.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_data/pls_weights_w.csv -------------------------------------------------------------------------------- /tests/test_data/scaler_xmat_mc.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_data/scaler_xmat_mc.csv -------------------------------------------------------------------------------- /tests/test_data/scaler_xmat_par.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_data/scaler_xmat_par.csv -------------------------------------------------------------------------------- /tests/test_data/scaler_xmat_uv.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_data/scaler_xmat_uv.csv -------------------------------------------------------------------------------- /tests/test_data/scaler_y_mc.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_data/scaler_y_mc.csv -------------------------------------------------------------------------------- /tests/test_data/scaler_y_par.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_data/scaler_y_par.csv -------------------------------------------------------------------------------- /tests/test_data/scaler_y_uv.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_data/scaler_y_uv.csv -------------------------------------------------------------------------------- /tests/test_pca.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_pca.py -------------------------------------------------------------------------------- /tests/test_pls_regression.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_pls_regression.py -------------------------------------------------------------------------------- /tests/test_plsobjconsistency.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_plsobjconsistency.py -------------------------------------------------------------------------------- /tests/test_scaler_object.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Gscorreia89/pyChemometrics/HEAD/tests/test_scaler_object.py --------------------------------------------------------------------------------