Mass Spectra of Geochemicals, Petrochemicals and Biomarkers, (SpecData)

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  • Published: Aug 10, 2004
  • Author: J. W. De Leeuw
  • ISBN: 978-0-471647-98-0
  • Format: Software
  • Extent: pages
  • Click here to buy the book
  • Channels: NMR Knowledge Base / Base Peak / X-ray Spectrometry
thumbnail image: Mass Spectra of Geochemicals, Petrochemicals and Biomarkers, (SpecData)

This high-quality database for the organic, geo, and/or petrochemist features:

  • 1,100 mass spectra of well-defined compounds
  • Information including mass spectra, chemical structure, chemical name, molecular formula, molecular weight (nominal mass), base peak, reference, and measurement condition
  • Chemical structures elucidated, if necessary, by a variety of techniques including NMR spectroscopy and single-crystal x-ray structure analysis

The spectra were collected during an extensive project on the occurence of resistant biomacromolecules and lipids in sedimentary organic matter and mechanisms of fossil fuel generation, as well as the chemistry of organic sulphur in the geosphere. The spectra have been measured by J. W. de Leeuw's group in the Department of Marine Biogeochemistry at the Netherlands Institute of Sea Research (NIOZ). The substances have been carefully isolated and purified. Substance classes include saturated and unsaturated aromatic hydrocarbons, aromatic and non-aromatic sulphur and oxygen compounds, terpenes, and steroids and their degradation products.


  • Agilent ChemStation
  • Benchtop/SPC
  • Finnigan GCQ, SSQ, TSQ, Ion-Trap, INCOS
  • Fisons VG Masslab
  • NetCDF
  • NIST
  • Shimadzu QP-5000
  • Thermo Xcalibur
  • Varian ITS-40

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