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JXB Advance Access published online on December 23, 2004
Journal of Experimental Botany, doi:10.1093/jxb/eri069
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Journal of Experimental Botany © Society for Experimental Biology 2004; all rights reserved
Received June 28, 2004
Accepted October 29, 2004

Metabolomics and Metabolic Profiling Special Issue Article

Chemical derivatization and mass spectral libraries in metabolic profiling by GC/MS and LC/MS/MS

John M. Halket 1*, Daniel Waterman 2, Anna M. Przyborowska 3, Raj K. P. Patel 1, Paul D. Fraser 2, and Peter M. Bramley 2

1 Bourne Laboratory, Centre for Chemical and Bioanalytical Sciences, Royal Holloway, University of London, Egham, Surrey TW20 0EX, UK; Specialist Bioanalytical Services Limited, Royal Holloway, University of London, Egham, Surrey TW20 0EX, UK
2 Bourne Laboratory, Centre for Chemical and Bioanalytical Sciences, Royal Holloway, University of London, Egham, Surrey TW20 0EX, UK
3 Specialist Bioanalytical Services Limited, Royal Holloway, University of London, Egham, Surrey TW20 0EX, UK

* To whom correspondence should be addressed.
John M. Halket, E-mail: j.halket{at}rhul.ac.uk


  Abstract

An overview is presented of gas chromatography/mass spectrometry (GC/MS) and liquid chromatography/mass spectrometry (LC/MS), the two major hyphenated techniques employed in metabolic profiling that complement direct ‘fingerprinting’ methods such as atmospheric pressure ionization (API) quadrupole time-of-flight MS, API Fourier transform MS, and NMR. In GC/MS, the analytes are normally derivatized prior to analysis in order to reduce their polarity and facilitate chromatographic separation. The electron ionization mass spectra obtained are reproducible and suitable for library matching, mass spectral collections being readily available. In LC/MS, derivatization and library matching are at an early stage of development and mini-reviews are provided. Chemical derivatization can dramatically increase the sensitivity and specificity of LC/MS methods for less polar compounds and provides additional structural information. The potential of derivatization for metabolic profiling in LC/MS is demonstrated by the enhanced analysis of plant extracts, including the potential to measure volatile acids such as formic acid, difficult to achieve by GC/MS. The important role of mass spectral library creation and usage in these techniques is discussed and illustrated by examples.

Keywords: Derivatization; electrospray ionization; food analysis; gas-liquid chromatography-mass spectrometry; ion trap; liquid chromatography-mass spectrometry; urine analysis; mass spectral library; metabolic profiling; tandem mass spectrometry; time-of-flight.
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