Moorthy A S, Kearsley A J, Mallard W G, Wallace W E
Mass Spectrometry Data Center, Biomolecular Measurement Division, National Institute of Standards and Technology (NIST), Gaithersburg, MD, 20899-8362.
Mathematical Analysis and Modeling Group, Applied and Computational Mathematics Division, National Institute of Standards and Technology, Gaithersburg, MD, 20899-8910.
Forensic Chem. 2020;19. doi: 10.1016/j.forc.2020.100237.
This manuscript outlines a straight-forward procedure for generating a of similarity between spectra of a set. When applied to a reference set of spectra for Type I fentanyl analogs (molecules differing from fentanyl by a single modification), the map illuminates clustering that is applicable to automated structure assignment of unidentified molecules. An open-source software implementation that generates mass spectral similarity mappings of unknowns against a library of Type I fentanyl analog spectra is available at http://github.com/asm3-nist/FentanylClassifier.
本手稿概述了一种用于生成一组光谱之间相似度的简单程序。当应用于I型芬太尼类似物（与芬太尼仅相差一个修饰的分子）的参考光谱集时，该图谱揭示了可应用于未识别分子自动结构分配的聚类。可在http://github.com/asm3-nist/FentanylClassifier获得一个开源软件实现，该实现可生成未知物与I型芬太尼类似物光谱库的质谱相似性图谱。
