National Institute of Standards and Technology, Gaithersburg, MD, 20899, USA.
National Institute of Standards and Technology, Gaithersburg, MD, 20899, USA.
Anal Chim Acta. 2022 Oct 16;1230:340247. doi: 10.1016/j.aca.2022.340247. Epub 2022 Aug 15.
Mass spectra are an important signature by which compounds can be identified. We recently formulated a mathematical approach for incorporating measurement variability when comparing sets of high-resolution mass spectra. Leveraging replicate mass spectra, we construct high-dimensional consensus mass spectra-representing each of the compared analytes-and compute the similarity between these data structures. In this paper, we present this approach and discuss its applications and limitations when trying to discriminate methamphetamine and phentermine using in-source collision induced dissociation mass spectra collected with direct analysis in real time mass spectrometry.
质谱是鉴定化合物的重要特征。我们最近提出了一种数学方法，用于在比较高分辨率质谱数据集时纳入测量变异性。利用重复的质谱，我们构建了高维共识质谱-代表比较的每个分析物-并计算这些数据结构之间的相似性。在本文中，我们介绍了这种方法，并讨论了在使用实时直接分析质谱采集的源内碰撞诱导解离质谱来区分甲基苯丙胺和苯丙醇胺时，该方法的应用和局限性。
