Use of PLS Discriminant Analysis for Revealing the Absence of a Compound in an Electron Ionization Mass Spectral Database
- Authors: Sotnezova K.M.1, Samokhin A.S.1, Revelsky I.A.1
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Affiliations:
- Department of Chemistry
- Issue: Vol 72, No 14 (2017)
- Pages: 1419-1425
- Section: Articles
- URL: https://journals.rcsi.science/1061-9348/article/view/182756
- DOI: https://doi.org/10.1134/S1061934817140143
- ID: 182756
Cite item
Abstract
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.
About the authors
K. M. Sotnezova
Department of Chemistry
Author for correspondence.
Email: ksotnezova.90@gmail.com
Russian Federation, Moscow, 119991
A. S. Samokhin
Department of Chemistry
Email: ksotnezova.90@gmail.com
Russian Federation, Moscow, 119991
I. A. Revelsky
Department of Chemistry
Email: ksotnezova.90@gmail.com
Russian Federation, Moscow, 119991