کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7640540 | 1494854 | 2018 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Quantum chemical computation-based strategy for alternating least squares initialization in multivariate curve resolution analysis of spectral-pH data
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The main motivation of this work is to provide initial estimates for the initialization of the iterative optimization within the multivariate curve resolution - alternating least squares (MCR-ALS) algorithm for the decomposition of second-order data. It is demonstrated that the combination of quantum chemical calculations with chemometrics constitutes a novel strategy for the ALS initialization in the MCR resolution of pH-modulated chemical data. In this work, the second-order data arise from acid-base experiments of p-nitrophenol (pNP) done under a pH-gradient generated by an automated flow injection (FI) system monitored by UV-vis spectroscopy. The absorption spectra of the species involved in the chemical equilibrium were simulated by means of time-dependent density functional theory (TD-DFT) methods and were utilized to start the ALS optimization. The new approach based on the Tamm-Dancoff-approximation (TDA) CAM-B3LYP method is recommended to obtain the simulated spectra to initialize MCR-ALS, as an alternative to the routinely methods used to generate initial estimates.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Microchemical Journal - Volume 140, July 2018, Pages 183-188
Journal: Microchemical Journal - Volume 140, July 2018, Pages 183-188
نویسندگان
Romina Brasca, Anne-Marie Kelterer, Marcel Maeder, Mirta R. Alcaráz, MarÃa J. Culzoni,