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JXB Advance Access originally published online on December 23, 2004
Journal of Experimental Botany 2005 56(410):219-243; doi:10.1093/jxb/eri069
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Journal of Experimental Botany, Vol. 56, No. 410, © Society for Experimental Biology 2004; all rights reserved

RESEARCH PAPER

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

John M. Halket1,2,*, Daniel Waterman1, Anna M. Przyborowska2, Raj K. P. Patel1,2, Paul D. Fraser1 and Peter M. Bramley1

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

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

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.

Key words: 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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