If you are experiencing problems downloading PDF or HTML fulltext, our helpdesk recommend clearing your browser cache and trying again. If you need help in clearing your cache, please click here . Still need help? Email help@ingentaconnect.com

Multivariate Least-Squares Methods Applied to the Quantitative Spectral Analysis of Multicomponent Samples

$29.00 plus tax (Refund Policy)

Buy Article:


In an extension of earlier work, weighted multivariate least-squares methods of quantitative FT-IR analysis have been developed. A linear least-squares approximation to nonlinearities in the Beer-Lambert law is made by allowing the reference spectra to be a set of known mixtures. The incorporation of nonzero intercepts in the relation between absorbance and concentration further improves the approximation of nonlinearities while simultaneously accounting for nonzero spectral baselines. Pathlength variations are also accommodated in the analysis, and under certain conditions, unknown sample pathlengths can be determined. All spectral data are used to improve the precision and accuracy of the estimated concentrations. During the calibration phase of the analysis, pure component spectra are estimated from the standard mixture spectra. These can be compared with the measured pure component spectra to determine which vibrations experience nonlinear behavior. In the predictive phase of the analysis, the calculated spectra are used in our previous least-squares analysis to estimate sample component concentrations. These methods were applied to the analysis of the IR spectra of binary mixtures of esters. Even with severely overlapping spectral bands and nonlinearities in the Beer-Lambert law, the average relative error in the estimated concentrations was <1%.

Keywords: Computer, applications; Esters; Least-squares analysis; Quantitative infrared spectroscopy

Document Type: Research Article

DOI: http://dx.doi.org/10.1366/0003702854249376

Affiliations: Sandia National Laboratories, Albuquerque, New Mexico 87185

Publication date: January 1, 1985

More about this publication?
Related content



Share Content

Access Key

Free Content
Free content
New Content
New content
Open Access Content
Open access content
Subscribed Content
Subscribed content
Free Trial Content
Free trial content
Cookie Policy
Cookie Policy
ingentaconnect website makes use of cookies so as to keep track of data that you have filled in. I am Happy with this Find out more