Petroleum & Environmental Geochemistry Group

School of Earth, Ocean & Environmental Sciences

University of Plymouth, Plymouth, UK, PL4 8AA



(Oil Mass Spectral Libraries Online)

The development of comprehensive gas chromatography by the late Prof. John Phillips in the early 1990's has allowed chromatographers to rapidly separate components from complex mixtures. The coupling of time-of-flight mass spectrometers (ToF-MS) to multi-dimensional gas chromatographs (GCxGC) and the development of powerful deconvolution algorithms has allowed analysts to obtain good quality mass spectra from previously unresolved complex mixtures (UCMs) of oils, petroleum products and petroleum impacted media and organisms. Recent commercialisation of such systems is likely to lead to growth in publications utilising this technique. However, the sheer quantity of mass spectra that can be obtained from even a single analysis (e.g. up to 30,000) can make it difficult to adequately disseminate this information via traditional literature sources. In order to address this issue we have set up this webpage as a repository for mass spectral libraries (MSLs) obtained using GCxGC-ToF-MS. At present MSLs can be downloaded and searched using mass spectral search programs.

We recognise the need for Intellectual Property protection and suggest that retention time data are not included with MSLs submitted to this site. It is intended that visitors to the site that download and search libraries will have to contact MSL owners directly for more detailed information regarding mass spectra of interest (e.g. sample details, preparation, GCxGC conditions, 1st and 2nd dimension retention times, etc.) such that the MSL owners work can be correctly acknowledged.


This site is under ongoing development!


Currently available MSLs

Whole Crude Oils Crude Oil Aliphatic Fractions Crude Oil Aromatic Fractions Crude Oil Polar Fractions
Aqueous Soluble Fractions Extracts from Sediments Extracts from Biota  


Submit MSL

Remove MSL



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If you would like a link to your website please submit details


GCxGC research groups:

Jan Blomberg (Shell International Chemicals B.V., The Netherlands)

Glenn S. Frysinger & Richard B. Gaines (US Coast Guard Academy, USA)

Alastair Lewis (University of York, UK)

Philip Marriot (RMIT University, Australia)

Christopher Reddy (Wood's Hole Oceanographic Institute, USA)

René Vreuls (Vrije Universiteit, Amsterdam, NL)


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Commercial instrumentation:

Leco Corporation

Anatune Ltd (Leco UK distributor)

Zoex Corporation


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Mass spectral processing software:


Mass Frontier


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Multidimensional Nomenclature:



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Q. How do I export MSLs from Pegasus?

A. Export the data in a NIST compatible format (refer to manual). If the sample mass spectra are searched against the NIST library then matched spectra will carry the identity of the NIST match. Open the MSL exported from the instrument and Zip up all files to an archive.

Q. Do I need to modify the exported MSL?

A. Whilst it is not necessary to modify the exported MSL, deleting some mass spectra (e.g. column bleed, solvent) will optimise the library size and ease searching.

Q. How do I submit a MSL?

A. Zipped MSL archives can be submitted via email to or as soft copy to:

Dr P. Sutton (OMSLO)
Petroleum & Environmental Geochemistry Group
School of Earth, Ocean & Environmental Sciences
University of Plymouth
Drake Circus

Q. How do I download a MSL?

A. Follow the link to the required MSL, this will automatically download the Zip archive. Open the archived files to a new folder.

Q. How do I search a downloaded MSL?

A. If you are using NIST software, move the MSL into the NIST/MSsearch folder on your computer (this should be the same location as the installed NIST library). Note: the demo version of NIST only supports searching of two MSLs at the same time, this can be overcome by moving old MSLs from the MSsearch folder before moving new ones to the same location. For other processing programmes please refer to manuals.

Q. How do I remove a MSL?

A. Please request MSL removal via email addressed to


For specific queries not answered in FAQs or if you any problems or comments please contact the webmaster

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Some useful references can be downloaded here




We wish to thank the Natural Environment Research Council (NERC) for funding (Grant No. GR3/13184) and Drs Alastair Lewis and Jaqui Hamilton (University of York, UK) for assistance with analysis using their GCxGC-ToF-MS. A special thanks to Jan Blomberg (Shell International Chemicals B.V., The Netherlands) whose enthusiasm for all things multidimensional is contagious.

If anyone is interested in cloning this site to provide a similar service for other topics (e.g. halogenated hydrocarbons, aerosols, essential oils, pharmaceuticals, etc.) then please contact the webmaster.


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Last Updated/Validated: 13/9/2004 11:33:00
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© 2004 by PEGG. All Rights Reserved