├── @Chromatography ├── Chromatography.m ├── baseline.m ├── centroid.m ├── import.m ├── integrate.m ├── smooth.m └── visualize.m ├── Development ├── File Conversion │ ├── ImportAgilentFID.m │ └── ImportMZXML.m └── Parallel Computing │ ├── ParallelBaseline.m │ └── ParallelSmooth.m ├── Examples ├── Data │ ├── 001-LCQ.RAW │ ├── gcms_alkanes.D │ │ ├── data.ms │ │ └── pre_post.ini │ ├── lcms_fattyacids.D │ │ ├── ACQRES.REG │ │ ├── LCDIAG.REG │ │ ├── MSACQINF.REG │ │ ├── MSD1.MS │ │ ├── MSDIAG.REG │ │ ├── MSPARMS.txt │ │ ├── RUN.LOG │ │ ├── SAMPLE.XML │ │ ├── SAMPLE.XML.bak │ │ ├── SINGLE.B │ │ ├── acq.macaml │ │ ├── acq.txt │ │ └── sample.acaml │ ├── lcms_sim_gdgts_1.CDF │ ├── lcms_sim_gdgts_2.CDF │ ├── lcms_sim_gdgts_3.CDF │ └── lcms_sim_gdgts_4.CDF ├── GettingStarted.m └── Images │ ├── baseline.png │ ├── integration.png │ ├── main.png │ └── visualization.png ├── LICENSE ├── Methods ├── Export │ └── ExportCSV.m ├── Import │ ├── ImportAgilent.m │ ├── ImportCDF.m │ └── ImportThermo.m ├── Integration │ ├── ExponentialGaussian.m │ └── PeakDetection.m ├── Other │ └── MD5.m ├── Preprocessing │ ├── Baseline.m │ ├── Centroid.m │ ├── Derivative.m │ ├── Normalize.m │ └── Smooth.m └── Visualization │ └── MassSpectra.m └── README.md /@Chromatography/Chromatography.m: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/chemplexity/chromatography/HEAD/@Chromatography/Chromatography.m -------------------------------------------------------------------------------- /@Chromatography/baseline.m: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/chemplexity/chromatography/HEAD/@Chromatography/baseline.m -------------------------------------------------------------------------------- /@Chromatography/centroid.m: -------------------------------------------------------------------------------- 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