A non-targeted data processing workflow for volatile organic compound data acquired using comprehensive two-dimensional gas chromatography with dual channel detection
A non-targeted data processing workflow for volatile organic compound data acquired using comprehensive two-dimensional gas chromatography with dual channel detection
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DOI：
10.1016/j.mex.2020.101009
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发表时间：
2020-01-01
期刊：
影响因子：
1.9
通讯作者：
Perrault, Katelynn A.
中科院分区：
文献类型：
--
作者：
Byrne, Julianne M.;Dubois, Lena M.;Perrault, Katelynn A.
近年来，全面的二维气相色谱分析技术不断涌现，要求开发指导工作流程和严格的过程报告。本研究的重点是在一个双通道检测系统上使用火焰离子化检测器（FID）和四极杆质谱（qMS）的挥发性有机化合物（VOCs）的分析数据的处理方法。分析的样品是熔岩（Piper methysticum），它具有丰富的VOC特征，由于增强的峰值容量而大大受益于多维方法。这里定制的程序是从手动单-样品分析到一个集成的批处理工作流程，可以应用于整个研究。基线校正和峰检测的参数选择是在处理批数据时定义的。洗脱区域是使用qMS数据定义的，以自动识别化合物。Stenoside被转换为FID数据，并测序以获得定量信息。该数据集可以用作培训工具，因为工作流程的所有细节、方法和结果都已提供给用户进行比较。对多维色谱领域数据工作流程再现性的关注将有助于用户在新的应用领域中采用。(C)2020作者（S）由爱思唯尔公司出版
There has been an influx of technology for comprehensive two-dimensional gas chromatography analyses in recent years, calling for development of guided workflows and rigorous reporting of processes. This research focuses on the processing method for data collected on a dual channel detection system using flame ionization detection (FID) and quadrupole mass spectrometry (qMS) for the analysis of volatile organic compounds (VOCs). The samples analyzed were lava (Piper methysticum), which has a rich VOC profile that benefits substantially from a multidimensional approach due to enhanced peak capacity. The procedure which was customized here was the data processing workflow from a manual single-sample analysis to an integrated batch workflow that can be applied across studies.Parameter choice for baseline correction and peak detection were defined when handling batch data.Elution regions were defined using qMS data to automate compound identification.Stencils were transformed onto FID data and sequenced for quantitative information.This dataset can be used as a training tool, as all details, methods and results for the workflow have been provided for users to compare with. The focus on data workflow reproducibility in the field of multidimensional chromatography will assist in adoption by users in new application areas. (C) 2020 The Author(s). Published by Elsevier B.V.