Chemometric characterization of batch reactions

被引：13
|
作者：
Gemperline, PJ [1 ]
Zhu, M
Cash, E
Walker, DS
机构：
[1] E Carolina Univ, Dept Chem, Greenville, NC 27858 USA
[2] Glaxo Wellcome Inc, Res Triangle Pk, NC 27709 USA
来源：
ISA TRANSACTIONS | 1999年 / 38卷 / 03期
关键词：
batch characterization; self-modeling curve resolution; in-situ measurement;
D O I：
10.1016/S0019-0578(99)00022-1
中图分类号：
TP [自动化技术、计算机技术];
学科分类号：
0812 ;
摘要：
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. (C) 1999 Elsevier Science Ltd. All rights reserved.
引用
收藏
页码：211 / 216
页数：6
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