MSroi: A pre-processing tool for mass spectrometry-based studies
MSroi: A pre-processing tool for mass spectrometry-based studies
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DOI：
10.1016/j.chemolab.2021.104333
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发表时间：
2021-06-01
影响因子：
3.9
通讯作者：
Jaumot, Joaquim
中科院分区：
文献类型：
--
作者：
Perez-Cova, Miriam;Bedia, Carmen;Jaumot, Joaquim
质谱法因其高灵敏度和选择性检索结构信息而成为分析领域的首选方法之一，从而可以明确识别化合物。从化学计量学的角度来看，质谱法生成的数据集具有挑战性，因为它们的数据量很大，具有数千个质荷值，并且与分析的多组分混合物相关的固有复杂性很高。这些未解决的挑战带来了各种计算方法的发展，以实现这些质谱数据集的预处理。在这里，我们推出MSroi软件，试图为质谱数据集的压缩和预处理提供一劳永逸的解决方案。 MSroi 允许分析使用不同采集方法获得的各种质谱数据集，例如直接输注、与分离技术或成像联用。在所有这些情况下，MSroi 都会生成一个高度压缩的数据表，其中包含每个考虑的保留时间或像素处相关质荷值的测量强度。该输出可以用作例如 ROIMCR 方法中的特征检测步骤的输入，或者独立用于后续的多变量化学计量分析。
Mass spectrometry has become one of the methods of choice in the analytical field due to its high sensitivity and selectivity to retrieve structural information allowing the univocal identification of compounds. From a chemometric point of view, mass spectrometry generates challenging datasets because of their large size with thousands of mass-to-charge values and with a high inherent complexity associated with the multicomponent mixtures analysed. These unresolved challenges have brought about the development of various computational approaches to enable the pre-processing of these mass spectrometry datasets. Here, we present the MSroi software in an attempt to provide a one-for-all solution in the compression and pre-processing of mass spectrometry datasets. MSroi allows the analysis of a variety of mass spectrometry datasets obtained using different acquisition approaches such as direct infusion, hyphenated to a separation technique or imaging. In all these cases, MSroi produces a highly compressed data table containing the measured intensities for relevant mass to charge values at each considered retention time or pixel. This output can be used as input for the feature detection step in, for instance, the ROIMCR approach, or used independently for subsequent multivariate chemometric analysis.