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基于气相色谱-离子迁移谱(GC-IMS)和机器学习的挥发性有机化合物非靶向筛查方法。

Non-Targeted Screening Approaches for Profiling of Volatile Organic Compounds Based on Gas Chromatography-Ion Mobility Spectroscopy (GC-IMS) and Machine Learning.

机构信息

Institute for Instrumental Analytics and Bioanalytics, Mannheim University of Applied Sciences, 68163 Mannheim, Germany.

出版信息

Molecules. 2021 Sep 8;26(18):5457. doi: 10.3390/molecules26185457.

DOI:10.3390/molecules26185457
PMID:34576928
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8468721/
Abstract

Due to its high sensitivity and resolving power, gas chromatography-ion mobility spectrometry (GC-IMS) is a powerful technique for the separation and sensitive detection of volatile organic compounds. It is a robust and easy-to-handle technique, which has recently gained attention for non-targeted screening (NTS) approaches. In this article, the general working principles of GC-IMS are presented. Next, the workflow for NTS using GC-IMS is described, including data acquisition, data processing and model building, model interpretation and complementary data analysis. A detailed overview of recent studies for NTS using GC-IMS is included, including several examples which have demonstrated GC-IMS to be an effective technique for various classification and quantification tasks. Lastly, a comparison of targeted and non-targeted strategies using GC-IMS are provided, highlighting the potential of GC-IMS in combination with NTS.

摘要

由于其高灵敏度和分辨率,气相色谱-离子迁移谱(GC-IMS)是一种强大的技术,可用于挥发性有机化合物的分离和灵敏检测。它是一种强大且易于操作的技术,最近因其非靶向筛选(NTS)方法而受到关注。本文介绍了 GC-IMS 的一般工作原理。接下来,描述了使用 GC-IMS 进行 NTS 的工作流程,包括数据采集、数据处理和模型构建、模型解释和补充数据分析。包括几个示例,这些示例表明 GC-IMS 是用于各种分类和定量任务的有效技术,详细概述了使用 GC-IMS 进行 NTS 的最新研究。最后,提供了使用 GC-IMS 的靶向和非靶向策略的比较,突出了 GC-IMS 与 NTS 结合的潜力。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bf5a/8468721/02c3afc963f8/molecules-26-05457-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bf5a/8468721/a9a77c3fa551/molecules-26-05457-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bf5a/8468721/729618685c4a/molecules-26-05457-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bf5a/8468721/02c3afc963f8/molecules-26-05457-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bf5a/8468721/a9a77c3fa551/molecules-26-05457-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bf5a/8468721/729618685c4a/molecules-26-05457-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bf5a/8468721/02c3afc963f8/molecules-26-05457-g003.jpg

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