Chemometric characterization of batch reactions
| Autor: | Paul J. Gemperline, Eric Cash, Dwight S. Walker, Min Zhu |
|---|---|
| Rok vydání: | 1999 |
| Předmět: |
Resolution (mass spectrometry)
Chemistry Applied Mathematics Reactive intermediate Analytical chemistry Chemical reactor Mass spectrometry Chemical reaction Computer Science Applications Characterization (materials science) Chemometrics Control and Systems Engineering Batch processing Electrical and Electronic Engineering Instrumentation |
| Zdroj: | ISA Transactions. 38:211-216 |
| ISSN: | 0019-0578 |
| DOI: | 10.1016/s0019-0578(99)00022-1 |
| Popis: | A method for characterizing consecutive batch reactions using chemometrics and in-situ spectroscopic measurements is reported. Composition profiles and pure component spectra of reactants, intermediates, and products are estimated using a new pairwise iterative target transformation factor analysis (ITTFA), a type of self-modeling curve resolution (SMCR), without the aid of referee measurements or standards. In one type of reaction, strong evidence for the formation of a reactive intermediate was detected and characterized by SMCR. Pairwise analysis of consecutive batches permitted standardless comparisons between the two batches to determine if the reaction proceeded faster or slower, and made more or less product. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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