ISSN:
0886-9383
Keywords:
Abstract factor analysis
;
Exploratory data analysis
;
Principal components
;
Simulated equilibria
;
Chemistry
;
Analytical Chemistry and Spectroscopy
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract factor analyses were performed on databases consisting of simulated samples from aqueous equilbria. The program COMPLEX was used to generate equilibrium species in a system of three reactant metals and five reactant bases. Reactant concentrations and pH were drawn from random-normal distributions so that sample data vectors comprised a multivariate log-normal distribution of equilibrium concentrations. In addition, sample groups were created containing different distributions for pH and reactant concentrations.Equilibrium species were shown to contain variance contributed by change in pH among samples as well as change in reactant concentrations. Factor modelling revealed the qualitative relationships among the species and how the relationships change with pH. Factors also revealed those reactants containing variance in the data matrix. In some cases, reactant variance obscured relationships between pH and the equilibrium species.Since factor modelling of a simulated data matrix revealed the expected chemical equilibrium interactions, a potentially powerful tool exists for investigating the effects of outliers and error.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/cem.1180040505
