Novel algorithm for simultaneous component detection and pseudo-molecular ion characterization in liquid chromatography–mass spectrometry》.pdfVIP

Analytica Chimica Acta 853 (2015) 402–414 Contents lists available at ScienceDirect Analytica Chimica Acta journal homepa ge: www.elsev /locate/aca Novel algorithm for simultaneous component detection and pseudo- molecular ion characterization in liquid chromatography–mass spectrometry Yufeng Zhang a, Xiaoan Wang a, Siukwan Wo a, Hingman Ho b, Quanbin Han b, Xiaohui Fan c, Zhong Zuo a,* a School of Pharmacy, Faculty of Medicine, The Chinese University of Hong Kong, Shatin, New Territories, Hong Kong, China b School of Chinese Medicine, Hong Kong Baptist University, 7 Baptist University Road, Kowloon Tong, Hong Kong, China c College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, PR China H I G H L I G H T S G R A P H I C A L A B S T R A C T Novel stepwise component detection algorithm (SCDA) for LC–MS data- sets. New isotopic distribution and ad- duct-ion models for mass spectra. Automatic component classification based on adduct-ion and isotopic distributions. A R T I C L E I N F O A B S T R A C T Article history: Resolving components and determining their pseudo-molecular ions (PMIs) are crucial steps in Received 29 May 2014 identifying complex herbal mixtures by liquid chromatography–mass spectrometry. To tackle such labor- Received in revised form 25 September 2014 intensive steps, we present here a novel algorithm for simultaneous detection of components and their Accepted 2 October 2014