PREDICTION OF A SUITABLE MOBILE-PHASE COMPOSITION IN REVERSED-PHASE HIGH-PERFORMANCE LIQUID-CHROMATOGRAPHY USING FRAGMENTAL CONSTANTS

Authors
WEHRENS R BUYDENS L HINDRIKS H MARIS F
Citation
R. Wehrens et al., PREDICTION OF A SUITABLE MOBILE-PHASE COMPOSITION IN REVERSED-PHASE HIGH-PERFORMANCE LIQUID-CHROMATOGRAPHY USING FRAGMENTAL CONSTANTS, Chemometrics and intelligent laboratory systems, 25(2), 1994, pp. 341-354
Citations number
32
Categorie Soggetti
Computer Application, Chemistry & Engineering","Instument & Instrumentation","Chemistry Analytical","Computer Science Artificial Intelligence","Robotics & Automatic Control
Journal title
Chemometrics and intelligent laboratory systems → ACNP
ISSN journal
01697439
Volume
25
Issue
2
Year of publication
1994
Pages
341 - 354
Database
ISI
SICI code
0169-7439(1994)25:2<341:POASMC>2.0.ZU;2-T
Abstract
An expert system is described that proposes an optimal mobile phase co mposition in reversed-phase high-performance liquid chromatography. Th is is achieved by predicting the retention index of the compound of in terest from fragmental constants. Using a calibration line, set up wit h reference compounds, it is possible to infer from the retention inde x the percentage of organic modifier in the mobile phase that will res ult in a capacity factor between three and ten. The expert system can be trained to find optimal retention index values for newly defined fr agments based on a set of compounds with known retention index.