• • home
  • search
• • ms analysis
    • library search
    • prediction
  • GoBioSpace
• • profile data
    • search
    • species
  • decision trees
  • data entities
    • analytes
    • metabolites
    • reference substances
    • chromatograms
  • web services
  • download
• • blog
  • thanks to
  • publications
  • imprint
  • privacy policy
  • contact
  • help

The GMD web site use latest HTML5 features! This message indicates backward compatibility problems in GMD's mass spectra, chemical compound structure and metabolite profile visualizations. As your browser does not support the HTML5 <canvas> element, please consider to upgrade to a HTML5 ready web browser, including Microsoft Internet Explorer, Mozilla Firefox, Apple Safari, Google Chrome and Opera, to fully enjoy GMD's functionalities!

download the GMD mass spectrum reference Libraries

We permit the download of the GMD mass spectral reference library under these terms and conditions. Various electronic file formats listed below are supported. The differently formatted libraries are constituted by base peak normalised consensus spectra of single analytes and contain masses in the range 70 to 600 amu, while the ubiquitous mass fragments typically generated from compounds carrying a trimethylsilyl-moiety, namely the fragments at m/z 73, 74, 75, 147, 148, and 149, were excluded. Please use the column headers to sort the table according to the given attributes.

Description of the attributes

• Column Variant
  • VAR5 - 5%-phenyl-95%-dimethylpolysiloxane capillary column.
  • MDN35 - 35%-phenyl-65%-dimethylpolysiloxane capillary column.
• RI Variant
  • ALK - based on 9 n-alkanes (C₁₀–C₃₆)
  • FAME - based on 13 fatty acid methyl esters (C₈ ME–C₃₀ ME)
• File Type
  • MSP - a file format for direct import into the NIST/EPA/NIH Mass Spectral Library with Search Program.
  • MSL - a file format very similar to the MSP format.
  • JCAMP - Joint Committee on Atomic and Molecular Physical Data.
  • TFLIB - TagFinder Library
  • TFTARGET - TagFinder Target File
  • TFTRANS - TagFinder Translation File
  • TargetSearch - Cuadros-Inostroza et.al (2009) TargetSearch - a Bioconductor package for the efficient preprocessing of GC-MS metabolite profiling data, BMC bioinformatics, 10, 428, doi:10.1186/1471-2105-10-428.
• TagFinder:
  • The TagFinder software performs a non-biased, multi-parallel analysis of GC-EI-TOF-MS metabolite profiles starting from chromatogram files and ending with a data matrix. This resulting data matrix can be used for the non-biased search for metabolic markers and metabolite identification within complex profiling experiments.
  • Luedemann, A., Strassburg, K., Erban, A. and Kopka, J. (2008) TagFinder for the quantitative analysis of gas chromatography-mass spectrometry (GC-MS)-based metabolite profiling experiments, Bioinformatics, 24, 732-737, http://dx.doi.org/10.1093/bioinformatics/btn023

Excel Spectrum Viewer

SpecView 1.0 is an Microsoft Excel™ plugin developed by Jan Hummel and Jan Lisec (Bioinformatics group at the Max Planck Institute of Molecular Plant Physiology in Potsdam, Germany). SpecView intends to facilitate the presentation of deconvoluted GC-MS Spectra in Microsoft Excel™. Selected MS-Spectra (format: '87:100 103:78') will be normalized prior to drawing. The Grid can be specified in text boxes! Activating one or several (up to 3) cells containing such mass-intensity pair strings will open a drawing window containing the respective mass spectra. The Module is based on a framework developed by Andy Pope. http://www.andypope.info/vba/userformdraw.htm. You can import the certificate in order to avoid the security warning in Excel. Enjoy...