from the University of Vermont D.E. Matthews' Group:

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.

  General Mass Spectrometry Links:

• The American Society for Mass Spectrometry (ASMS)
• SpectroscopyNOW - Gateway to John Wiley's "BasePeak" listing of mass spectrometry sites, resources, etc.

• NIST Chemistry WebBook
• Integrated Spectral Data Base System for Organic Compounds (SDBS) for mass spec and NMR data of organic compounds from the Natl Inst of Advanced Industrial Science and Technology in Japan
• Mass Spec Tools - SIS: Scientific Instrument Services
• Mass Spec Tips - SIS
• Chemputer including an isotopic abundance calculator from the Dept. of Chemistry, University of Sheffield, UK
• Elemental composition calculator & oligo calculators from the University of Utah James McCloskey group

• Virtual mass spectrometry laboratory - from Mark Bier, Carnegie Mellon Univ. and Joe Grabowski, Univ. Pittsburgh
• Quick reference guide - IonSource.Com
• A History of Mass Spectrometry - from Scripps Research Institute, Siuzdak Laboratory
• James Little's page of mass spectrometry tidbits (from Eastman Chemical Comp.)
• Mass Spectrometry Terms Wiki from Kermit Murray at LSU
• Introductory tutorial of EI mass spectra and compound identification from the Univ. of Arizona
• RG Cooks group pages at Purdue University - see Ion Trap Simulations & Info
• Fatty acid derivatives and lipid information from the Scottish Crop Research Institute

  Proteomics & Metabolomics Links:

• ExPASy Molecular Biology Server - software for proteomics from the Swiss Institute of Bioinformatics (SIB) and see also Genebio (creators of Phenyx)
• Protein Prospector - UCSF Mass Spectrometry Facility
• IPI (international protein index) database from the EMBL EBI (European Bioinformatics Institute)
• Human Protein Reference Database and Human Proteinpedia from the Pandey Lab and the Institute of Bioinformatics
• Human Metabolome Database (HMDB) supported by David Wishart, Departments of Computing Science & Biological Sciences, University of Alberta.

• Mascot - mass spectral identification software for protein sequencing from Matrix Science
• ProteinProphet^TM - 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^TM 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

• Global Proteome Machine Organization - Proteomics database and open source software
• Proteomics Research Group (PRG) - of the ABRF
• Proteome Commons - useful mass spec tools from the University of Michigan
• PROWL - protein software from Rockefeller University
• The NIH Proteomics Interest Group (ProtIG)

  Journals, etc.:

• JASMS: The Journal of the American Society of Mass Spectrometry - Online
• Analytical Chemistry
• Journal of Proteome Research
• Wiley Interscience Journals:
  • Mass Spectrometry Reviews
  • Journal of Mass Spectrometry
  • Rapid Communications in Mass Spectrometry
  • Proteomics
  • Electrophoresis
• Molecular & Cellular Proteomics
• International Journal of Mass Spectrometry

• IUPAC nomenclature
• IUBMB nomenclature

• Journal of Biomolecular Techniques
• ISOGEOCHEM the stable isotope geochemistry web page
• News group archives of sci.techniques.mass-spec

Suppliers of Stable Isotopically Labeled Compounds:

• Cambridge Isotope Laboratories (CIL) (Andover, MA)
• Sigma Aldrich (formerly Isotec)
• C/D/N (Pointe Claire, Quebec)
• Medical Isotopes (Pelham, NH)
• Additional listings through ISOGEOCHEM

  Useful Mass Spectrometry Tools:

• A PDF page of the structures of the amino acids in proteins.
• 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.