ADAP-GC 4.0: Application of Clustering-Assisted Multivariate Curve Resolution to Spectral Deconvolution of Gas Chromatography-Mass Spectrometry Metabolomics Data
ADAP-GC 4.0: Application of Clustering-Assisted Multivariate Curve Resolution to Spectral Deconvolution of Gas Chromatography-Mass Spectrometry Metabolomics Data
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DOI：
10.1021/acs.analchem.9b01424
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发表时间：
2019-07-16
影响因子：
7.4
通讯作者：
Du, Xiuxia
中科院分区：
文献类型：
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作者：
Smirnov, Aleksandr;Qiu, Yunping;Du, Xiuxia
我们报告了一种基于多变量曲线分辨率（MCR）的非靶向气相色谱-质谱代谢组学光谱反褶积工作流程。作为预处理此类数据的重要步骤，光谱反褶积计算分离在同一质谱中但属于未被色谱完全分解的共溶化合物的离子。由于这种计算分离，光谱反褶积产生纯碎片质谱。传统上，光谱反褶积是通过使用模型峰方法来实现的。我们描述了基于模型峰和基于mcr的光谱反褶积之间的根本区别，并报告了采用后一种方法同时克服相关计算复杂性的ADAP-GC 4.0。采用不同稀释度的27个标准混合物的GC- tof数据集和不同标准混合物的GC Orbitrap数据集对ADAP-GC 4.0进行了评估。它的平均匹配分数分别为960、959和926。此外，将其性能与MS-DIAL、eRah和ADAP-GC 3.2进行了比较，ADAP-GC 4.0显示出更高的匹配化合物数量，平均匹配分数提高了6%。
We report a multivariate curve resolution (MCR)-based spectral deconvolution workflow for untargeted gas chromatography-mass spectrometry metabolomics. As an essential step in preprocessing such data, spectral deconvolution computationally separates ions that are in the same mass spectrum but belong to coeluting compounds that are not resolved completely by chromatography. As a result of this computational separation, spectral deconvolution produces pure fragmentation mass spectra. Traditionally, spectral deconvolution has been achieved by using a model peak approach. We describe the fundamental differences between the model peak based and the MCR-based spectral deconvolution and report ADAP-GC 4.0 that employs the latter approach while overcoming the associated computational complexity. ADAP-GC 4.0 has been evaluated using GC-TOF data sets from a 27-standards mixture at different dilutions and urine with the mixture spiked in, and GC Orbitrap data sets from mixtures of different standards. It produced the average matching scores 960, 959, and 926 respectively. Moreover, its performance has been compared against MS-DIAL, eRah, and ADAP-GC 3.2, and ADAP-GC 4.0 demonstrated a higher number of matched compounds and up to 6% increase of the average matching score.