mass spectrometry proteomics, lipidomics, and tools, a rewrite of mspire, merging of ms-* gems
Simulates MS1 runs given amino acid FASTA files. Outputs an MZML file. Can simulate specific data if given an MZML file containing a single isolated peptide peak.
does lipidomics
reads .SRF, .SQT and supports conversions
simplified access for obo ontology files. Builds hashes for quick lookup of terms and finds version, etc.
mspire library for mass calculations. Mainly holds constants for simple lookup.
mspire library holding element isotope information. Mostly just holds constants.
mass spectrometry based lipidomics - especially shotgun lipidomics.
Reads mascot dat files with gusto for mspire library.
mspire library to handle molecular formulas (including an optional charge state), complete with relevant chemical properties such as mass, m/z, and isotope distribution.
basic, shared functionality for mspire libraries.
An Mspire library supporting Mascot.