An efficient data‐filtering strategy for easy metabolite detection from the direct analysis of a biological fluid using Fourier transform mass spectrometry

Rathahao‐Paris, Estelle; Alvès, Sandra; Debrauwer, Laurent; Cravedi, Jean‐Pierre; Paris, Alain

doi:10.1002/rcm.7812

Cited by 6 publications

(1 citation statement)

References 41 publications

(90 reference statements)

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“…In consequence, it is imperative to form a comprehensive and authoritative data set in the data processing process. Data mining methods reported in recent years have emerged endlessly, mainly including the following categories: mass defect filter, extracted ion chromatogram, diagnostic product ion (DPI), neutral loss filtering (NLF), and isotope pattern filtering [ 22 – 27 ].…”

Section: Introductionmentioning

confidence: 99%

Comprehensive Screening and Identification of Phillyrin Metabolites in Rats Based on UHPLC-Q-Exactive Mass Spectrometry Combined with Multi-Channel Data Mining

Lou

et al. 2020

International Journal of Analytical Chemistry

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Phillyrin, a well-known bisepoxylignan, has been shown to have many critical pharmacological activities. In this study, a novel strategy for the extensive acquisition and use of data was established based on UHPLC-Q-Exactive mass spectrometry to analyze and identify the in vivo metabolites of phillyrin and to elucidate the in vivo metabolic pathways of phillyrin. Among them, the generation of data sets was mainly due to multichannel data mining methods, such as high extracted ion chromatogram (HEIC), diagnostic product ion (DPI), and neutral loss filtering (NLF). A total of 60 metabolites (including the prototype compound) were identified in positive and negative ion modes based on intuitive and useful data such as the standard’s cleavage rule, accurate molecular mass, and chromatographic retention time. The results showed that a series of biological reactions of phillyrin in vivo mainly included methylation, hydroxylation, hydrogenation, sulfonation, glucuronidation, demethylation, and dehydrogenation and their composite reactions. In summary, this study not only comprehensively explained the in vivo metabolism of phillyrin, but also proposed an effective strategy to quickly analyze and identify the metabolites of natural pharmaceutical ingredients in nature.

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Section: Introductionmentioning

confidence: 99%