OpenMS
2.5.0
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Export MS/MS data in .MGF format for GNPS (http://gnps.ucsd.edu).
GNPS (Global Natural Products Social Molecular Networking, http://gnps.ucsd.edu) is an open-access knowledge base for community-wide organisation and sharing of raw, processed or identified tandem mass (MS/MS) spectrometry data. The GNPS web-platform makes possible to perform spectral library search against public MS/MS spectral libraries, as well as to perform various data analysis such as MS/MS molecular networking, network annotation propagation (http://journals.plos.org/ploscompbiol/article?id=10.1371/journal.pcbi.1006089), and the Dereplicator-based annotation (https://www.nature.com/articles/nchembio.2219). The GNPS manuscript is available here: https://www.nature.com/articles/nbt.3597
This tool was developed for the OpenMS-GNPS workflow. It can be accessed on GNPS (https://gnps.ucsd.edu/ProteoSAFe/static/gnps-experimental.jsp). The steps used by that workflow are as following: 1. Input mzML files 2. Run the FeatureFinderMetabo tool 3. Run the IDMapper tool 4. Run the MapAlignerPoseClustering tool 5. Run the FeautureLinkerUnlabeledKD tool 6. Run the FileConverter tool (output FeatureXML format) 7. Run the MetaboliteAdductDecharger 8. Run the GNPSExport to export an .MGF 9. Upload the .MGF file on http://gnps.ucsd.edu and follow the instructions here: https://ccms-ucsd.github.io/GNPSDocumentation/featurebasedmolecularnetworking/
The command line parameters of this tool are:
GNPSExport -- Tool to export consensus features into MGF format Full documentation: Version: 2.5.0-nightly-2020-03-06 Mar 7 2020, 01:22:16, Revision: 84b1398 To cite OpenMS: Rost HL, Sachsenberg T, Aiche S, Bielow C et al.. OpenMS: a flexible open-source software platform for mass spectrometry data analysis. Nat Meth. 2016; 13, 9: 741-748. doi:10.1038/nmeth.3959. Usage: GNPSExport <options> Options (mandatory options marked with '*'): -in_cm <file>* Input file containing consensus elements with 'peptide' annotations (valid formats: 'consensusXML') -in_mzml <files>* Original mzml files containing ms/ms spectrum information (valid form ats: 'mzML') -out <file>* Output MGF file (valid formats: 'mgf') -output_type <choice> Specificity of mgf output information (default: 'full_spectra' valid: 'full_spectra', 'merged_spectra') -precursor_mz_tolerance <num> Tolerance mz window for precursor selection (default: '1.0e-04') -precursor_rt_tolerance <num> Tolerance rt window for precursor selection (default: '5.0') Options for exporting mgf file with merged spectra per feature: -merged_spectra:cos_similarity <num> Cosine similarity threshold for merged_spectra output (default: '0.95 ') Common TOPP options: -ini <file> Use the given TOPP INI file -threads <n> Sets the number of threads allowed to be used by the TOPP tool (defau lt: '1') -write_ini <file> Writes the default configuration file --help Shows options --helphelp Shows all options (including advanced)
INI file documentation of this tool: