Useful Sites for Mass Spectrometry & Stable Isotopes
Caveat: The following list is illustrative, not inclusive. Please do not take offense if we have left out a site. If you feel a site should be added, a link has changed or is in error, please let us know. This work is always in progress.
Mascot - mass spectral identification software for protein sequencing from Matrix Science
ProteinProphetTM - open access software that automatically validates protein identifications made on the basis of peptides assigned to MS/MS spectra by database search programs such as SEQUEST and Xpress that calculates the relative abundance of proteins from LCMS/MS data obtained from ICAT and other labeled reagent experiments - both from the Institute for Systems Biology
PROWL - protein software from Rockefeller University
MAVEN - Downloadable open-source software metabolomics data analyser. The software provides an intitute interface for exploring and validating metabolomics data. The program features multi-file chromatographic aligner, peak-feature detector, isotope and adduct calculator, formula predictor, pathway visualizer, and isotopic flux animator.
MetaboAnalyst for processing and statistical analysis of metabolomics data and functional analyses such as metabolite set enrichment analysis (MSEA) and metabolic pathway analysis. From the Xia Lab at McGill.
MZmine2 - Downloadable open-source software for LCMS data processing, based on the original MZmine toolbox, but completely redesigned.
Tables in PDF format listing amino acids, their chemical composition, their major fragments and their exact weights for common ions measured by GCMS. The amino acid derivatives and ionization modes presented are:
t-butyldimethylsilyl (TBDMS) by electron impact ionization (EI)
N-heptafluorobutyryl n-propyl (HFBP) by EI
HFBP by negative chemical ionization (NCI)
N-acetyl n-propyl (NAP) by EI
Tables in PDF format listing the theoretical abundances of the [M+1], [M+2], [M+3], ... ions relative to the M ion for common amino acid derivatives and GCMS ionization modes shown above.