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

机译：一种有效的数据过滤策略，可通过使用傅立叶变换质谱直接分析生物流体来轻松检测代谢物

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High-throughput analyses require an overall analytical workflow including not only a robust and high-speed technical platform, but also dedicated data-processing tools able to extract the relevant information. This work aimed at evaluating post-acquisition data-mining tools for selective extraction of metabolite species from direct introduction high-resolution mass spectrometry data. Investigations were performed on spectral data in which seven metabolites of vinclozolin, a dicarboximide fungicide containing two chloride atoms, were previously manually identified. The spectral data obtained from direct introduction (DI) and high-resolution mass spectrometry (HRMS) detection were post-processed by plotting the mass defect profiles and applying various data-filtering methods based on accurate mass values. Exploration of mass defect profiles highlighted, in a specific plotting region, the presence of compounds containing common chemical elements and pairs of conjugated and non-conjugated metabolites resulting from classical metabolic pathways. Additionally, the judicious application of mass defect and/or isotope pattern filters removed many interfering ions from DI-HRMS data, greatly facilitating the detection of vinclozolin metabolites. Compared with previous results obtained by manual data treatment, three additional metabolites of vinclozolin were detected and putatively annotated. Tracking simultaneously several specific species could be efficiently performed using data-mining tools based on accurate mass values. The selectivity of the data extraction was improved when the isotope filter was used for halogenated compounds, facilitating metabolite ion detection even for low-abundance species.
机译：高通量分析需要整体分析工作流程，不仅包括强大而高速的技术平台，而且还包括能够提取相关信息的专用数据处理工具。这项工作旨在评估用于从直接引入的高分辨率质谱数据中选择性提取代谢物物种的采集后数据挖掘工具。对光谱数据进行了研究，其中以前手动识别了Vinclozolin的七个代谢物（一种含有两个氯原子的二羧酰亚胺杀真菌剂）。通过绘制质量缺陷分布图并基于准确的质量值应用各种数据过滤方法，可以对从直接引入（DI）和高分辨率质谱（HRMS）检测获得的光谱数据进行后处理。对质量缺陷谱的探索突出显示，在特定的绘图区域中，存在着包含常见化学元素的化合物以及经典代谢途径产生的成对的共轭和非共轭代谢物。此外，明智地使用质量缺陷和/或同位素模式过滤器可从DI-HRMS数据中去除许多干扰离子，从而极大地促进了长春氯唑啉代谢物的检测。与通过手工数据处理获得的先前结果相比，检测到了另外3种长效氯唑啉代谢物并进行了注释。使用基于精确质量值的数据挖掘工具，可以有效地同时跟踪几个特定物种。当同位素过滤器用于卤代化合物时，数据提取的选择性得到了改善，即使对于低丰度物种，也有助于代谢物离子检测。

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