Table 1.
Selection of commercially and publicly available MS libraries and resources for structure elucidation and compound identification of GC-MS data. Included is also a list of freely software tools for identification, deconvolution and alignment purposes.
| Product | Supplier or Institution |
|---|---|
| Commercial MS Libraries | |
| NIST—NIST/EPA/NIH Mass Spectral Library | National Institute of Standards and Technology/Gaithersburg, MD, USA |
| Wiley—Wiley Registry of Mass Spectral Data | John Wiley & Sons, Inc./ Hoboken, NJ, USA |
| FiehnLib—Fiehn GC-MS Metabolomics RTL Library | Agilent Technologies, Inc./ Santa Clara, CA, USA |
| Public MS Libraries & Resources | |
| GMD—Golm Metabolome Database | Max Planck Institute of Molecular Plant Physiology/Golm, Potsdam, Germany |
| MassBank—High Quality Mass Spectral Database | National Bioscience Database Center/Tokyo, Japan |
| MetabolomeExpress—Public MSRI Libraries | Plant Energy Biology, ARC Centre of Excellence/Acton, Canberra, Australia |
| ReSpect—Riken MSn spectral database (LC/MS) | Metabolomics Research Division, RIKEN Plant Science Center,/Tsuruoka, Japan |
| Metlin—Metabolite and Tandem MS Database | Scripps Center for Metabolomics/La Jolla, CA, USA |
| HMDB—Human Metabolome Database | Genome Alberta & Genome Canada, University of Alberta/Edmonton, Canada |
| m/z CLOUD—Advanced Mass Spectral Database | HighChem Ltd. / Bratislava, Slovakia |
| NIST—NIST Chemistry WebBook | National Institute of Standards and Technology/Gaithersburg, MD, USA |
| Free GC/MS Analysis Software & Tools | |
| AMDIS—Automated Mass Spectral Deconvolution and Identification System | National Institute of Standards and Technology/Gaithersburg, MD, USA |
| Tagfinder—GC-MS analysis software (free upon request) | Max Planck Institute of Molecular Plant Physiology/Golm, Potsdam, Germany |
| MetaboliteDetector—Data deconvolution & analysis | TU Braunschweig, Germany |
| OpenChrom—Software for chromatography and MS | Dr. Philip Wenig/ Hamburg, Germany |
| Free GC/MS Alignment Tools | |
| Metalign—Processing of LC-MS and GC-MS data | Wageningen UR (University & Research centre)/Wageningen, The Netherlands |
| MZmine—Processing of LC-MS and GC-MS data | Turku Centre for Biotechnology/ Turku, Finland |
| MetaboAnalyst—Comprehensive tool suite for metabolomic data analysis | The Metabolomics Innovation Centre (TMIC)/University of Alberta, Canada |
| SpectConnect—GC-MS data alignment and analysis | Massachusetts Institute of Technology (MIT)/Boston, MA, USA |