학술논문
Information retrieval: method for prediction of the empirical formula for a compound from its mass spectrum
Document Type
Journal Article
Author
Source
J. Anal. Chem. USSR (Engl. Transl.); (United States); 42:7; Other Information: Translated from Zh. Anal. Khim.; 42: No. 7, 1312-1319(Jul 1987)
Subject
Language
English
Abstract
We have developed a method for determining the empirical formula of an unknown compound from its low-resolution mass spectrum, based on the results of operation of an information search and retrieval system for mass spectrometry. For the example of analysis of the mass spectra of 354 different organic molecules, we have demonstrated the effectiveness of the proposed approach.