Mass Spectrometry Links

Mass Spectrometry at Purdue University


Mass Spectrometry Societies


Mass Spectrometry Groups


Mass Spectrometry Journals


Mass Spectrometry Meetings


Mass Spectrometry Companies


Mass Spectrometry Software

WWW-based calculations
Molecular Weight and Isotope Pattern Calculators
Peptide/Protein Calculators
Shareware & Freeware

A limited amount of FTP space is available at this site for mass spectrometry shareware and freeware programs.

  • Ion Trap Simulation Program v 5.0 - simulate ion trajectories in ion trap mass spectrometer (based on, 29. H.-P. Reiser, R.K. Julian and R.G. Cooks, Int. J. Mass Spectrom. Ion Processes, 121 (1992) 49.)
  • MASP for Windows-MASP is a freeware program predicting fragmentation-free mass spectra of libraries prepared by combinatorial synthesis
  • MassLib-Demo available for structure elucidation software for MS
  • MoleCalc - molecular weight calculator program
  • MSTools (161K download)-A LabView VI library for working with HP chemstation files (LabView program required)
  • Oligo Analyzer v3.0-Oligo Analyzer is a web-based oligonucleotide analysis program which will calculate the molecular weight and the predicted melting temperature of your oligo and give the total number of each nucleotide.
  • PEPSEQ for PC-A computer analysis program for PCs, developed for the interpretation of oligopeptide MS/MS mass spectra, also suitable for fragments containing unnatural or modified amino acids.
  • SEQUEST-SEQUEST is a Unix program that correlates uninterpreted tandem mass spectra of peptides with amino acid sequences from protein and nucleotide databases.


Commercial Software
  • Fiveash Data ManagementMass spectra and other spectral databases
  • Brechbuhler, Inc.-Data acquisition and analysis for quadrupole mass spectrometers
  • NIST/EPA/NIH Mass Spectral Library-This database contains ionization mass spectra of well over 62,000 different compounds. Each spectrum has associated with it a quality index, Chemical Abstracts Service (CAS) name, synonyms, molecular weight, formula, and CAS Registry Number
  • ProLab Resources-Productivity enhancement software for HP MS ChemStation data systems
  • Sherpa-A Macintosh based expert system for LC/MS and MS/MS analysis
  • SIMION Program Information-Somewhat outdated information about the SIMION ion optics program. For the PC version, see the "SIMION for PC Computers" link above. For Mac, contact information is at this link.