Abstract
Chemometrics is applied to in situ infrared spectra collected from a complex reacting mixture to elucidate the reaction mechanism. A series of models beginning with simple peak area progressing to classical least squares then to multivariate curve resolution with nonnegative spectral and concentration profile constraints and finally to multivariate curve resolution with nonnegative constraints and spectral and concentration profile equality constraints are used. The logic used to develop from the simple models to the more complex models is discussed. An intermediate component is estimated, and for each of two of the chemical components, two pure component spectral profiles are required to accurately fit the validation data. The changing polarity of the system is believed to be responsible for the multiple pure spectra required for two single chemical components. A total of 11 components are used to accurately describe the reacting system. Copyright © 2013 John Wiley & Sons, Ltd.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
