Tools for Organize Spectrum from Mass Spectrometry (MS). Includes many scripts such as convertion and plotting. This is still a personal project aiming to facilitate conversion and treatment of .raw file data from ThermoScientific Tandem MS & MS/MS and EI-MS. For now it should have:
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Script for plotting Spectrum from .msML and/or .txt files. Name: PLOS - Plotting Organized Mass Spectrum
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Script for generating atomic composition (molecular formula) for each fragment ion. Name: AtoMS - Atomic composition of Mass Spectrum
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Script for Survival Yield Breakdown from a list of mzML files in directory. Also does the sigmoidl fit for each ion data. Name: SYF - Survival Yield of Fragmentation
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Script for batch conversion of .raw files into .msXML using local ProteoWizard or ThermoParse Not Implemented yet
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Script for customized analysis report Not Implemented yet
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Script for retreiving molecular formula data from the MS/MS Spectra and parse it into ForMileS program for fragment ion structure generation in a batch automatic manner Not Implemented yet