Use of PLS Discriminant Analysis for Revealing the Absence of a Compound in an Electron Ionization Mass Spectral Database
- 作者: Sotnezova K.1, Samokhin A.1, Revelsky I.1
-
隶属关系:
- Department of Chemistry
- 期: 卷 72, 编号 14 (2017)
- 页面: 1419-1425
- 栏目: Articles
- URL: https://journals.rcsi.science/1061-9348/article/view/182756
- DOI: https://doi.org/10.1134/S1061934817140143
- ID: 182756
如何引用文章
详细
A mathematical model is proposed for revealing the absence of a compound to be identified in an electron impact mass spectral library. The mathematical model (developed based on PLS Discriminant Analysis) can be represented as a “black box” which provides an answer whether a compound to be sought is absent or present in a database. The match factors of top ten candidates among the possible ones were used as input data. More than 5000 objects (mass spectra) were used at the steps of training, validation, and testing. The developed classification model provides correct prediction (of whether a compound is absent from the library) in 28.4% cases, while only 1.2% of compounds present in the database were incorrectly classified as the absent ones.
作者简介
K. Sotnezova
Department of Chemistry
编辑信件的主要联系方式.
Email: ksotnezova.90@gmail.com
俄罗斯联邦, Moscow, 119991
A. Samokhin
Department of Chemistry
Email: ksotnezova.90@gmail.com
俄罗斯联邦, Moscow, 119991
I. Revelsky
Department of Chemistry
Email: ksotnezova.90@gmail.com
俄罗斯联邦, Moscow, 119991