Computer‐aided interpretation of mass spectra by a combination of library search with principal component analysis
- 1 May 1990
- journal article
- research article
- Published by Wiley in Rapid Communications in Mass Spectrometry
- Vol. 4 (5) , 159-162
- https://doi.org/10.1002/rcm.1290040507
Abstract
The mass spectral set comprising the “hitlist” of a library search for spectra similar to that of an unknown is investigated by exploratory data analysis. Principal‐component mapping is used to present the “hitlist” as a two‐dimensional plot which allows an interactive classification of the unknown and the recognition of erroneous library spectra.Keywords
This publication has 7 references indexed in Scilit:
- Anwendung Chemometrischer Methoden zur Untersuchung von Massenspektren - Struktur - BeziehungenPublished by Springer Nature ,1989
- Chemometric detectors for selective detection in gas chromatographic analysesTrAC Trends in Analytical Chemistry, 1988
- Strukturaufklärung und künstliche IntelligenzAngewandte Chemie, 1988
- Selective detection of classes of chemical compounds by gas chromatography/mass spectrometry/pattern recognition: polycyclic aromatic hydrocarbons and alkanesAnalytical Chemistry, 1987
- Extraction of mass spectral information by a combination of autocorrelation and principal components modelsAnalytica Chimica Acta, 1984
- Siscom — a new library search system for mass spectraAnalytica Chimica Acta, 1978
- Computer methods in analytical mass spectrometry. Empirical identification of molecular classAnalytical Chemistry, 1968