Deconvolution gas chromatography mass spectrometry of urinary organic acids - Potential for pattern recognition and automated identification of metabolic disorders

The National Institute of Standards and Technology (NIST) Automated Mass Sp ectral Deconvolution and Identification System (AMDIS) is applied to a sele ction of data files obtained from the gas chromatography/ mass spectrometry (GC/MS) analysis of urinary organic acids. Mass spectra obtained after dec onvolution are compared with a special user library containing both the mas s spectra and retention indices of ethoxime-trimethylsilyl (EO-TMS) derivat ives of a set of organic acids. Efficient identification of components is a chieved and the potential of the procedure for automated diagnosis of inbor n errors of metabolism and for related research is demonstrated. Copyright (C) 1999 John Wiley & Sons, Ltd.