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

作者：John M. Halket, Anna M. Przyborowska, Stephen E. Stein, W. Gary Mallard, Stephen Down, RONALD A. CHALMERS · 发表于：Rapid Communications in Mass Spectrometry · 年份：1999 · DOI：10.1002/(sici)1097-0231(19990228)13:4<279::aid-rcm478>3.0.co;2-i · 被引用次数：244 · 研究领域：Metabolomics and Mass Spectrometry Studies、Analytical Chemistry and Chromatography、Advanced Chemical Sensor Technologies

The National Institute of Standards and Technology (NIST) Automated Mass Spectral Deconvolution and Identification System (AMDIS) is applied to a selection of data files obtained from the gas chromatography/mass spectrometry (GC/MS) analysis of urinary organic acids. Mass spectra obtained after deconvolution are compared with a special user library containing both the mass spectra and retention indices of ethoxime-trimethylsilyl (EO-TMS) derivatives of a set of organic acids. Efficient identification of components is achieved and the potential of the procedure for automated diagnosis of inborn errors of metabolism and for related research is demonstrated.