Study of Chemical Intermediates by Means of ATR-IR Spectroscopy and Hybrid Hard- and Soft-Modelling Multivariate Curve Resolution-Alternating Least Squares
Joint Authors
Ma, Junxiu
Qi, Juan
Gao, Xinyu
Yan, Chunhua
Zhang, Tianlong
Tang, Hongsheng
Li, Hua
Source
Journal of Analytical Methods in Chemistry
Issue
Vol. 2017, Issue 2017 (31 Dec. 2017), pp.1-9, 9 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2017-03-12
Country of Publication
Egypt
No. of Pages
9
Main Subjects
Abstract EN
3,5-Diamino-1,2,4-triazole (DAT) became a significant energetic materials intermediate, and the study of its reaction mechanism has fundamental significance in chemistry.
The aim of this study is to investigate the ability of online attenuated total reflection infrared (ATR-IR) spectroscopy combined with the novel approach of hybrid hard- and soft-modelling multivariate curve resolution-alternating least squares (HS-MCR) analysis to monitor and detect changes in structural properties of compound during 3,5-diamino-1,2,4-triazole (DAT) synthesis processes.
The subspace comparison method (SCM) was used to obtain the principal components number, and then the pure IR spectra of each substance were obtained by independent component analysis (ICA) and HS-MCR.
The extent of rotation ambiguity was estimated from the band boundaries of feasible solutions calculated using the MCR-BANDS procedure.
There were five principal components including two intermediates in the process in the results.
The reaction rate constants of DAT formation reaction were also obtained by HS-MCR.
HS-MCR was used to analyze spectroscopy data in chemical synthesis process, which not only increase the information domain but also reduce the ambiguities of the obtained results.
This study provides the theoretical basis for the optimization of synthesis process and technology of energetic materials and provides a strong technical support of research and development of energy material with extraordinary damage effects.
American Psychological Association (APA)
Ma, Junxiu& Qi, Juan& Gao, Xinyu& Yan, Chunhua& Zhang, Tianlong& Tang, Hongsheng…[et al.]. 2017. Study of Chemical Intermediates by Means of ATR-IR Spectroscopy and Hybrid Hard- and Soft-Modelling Multivariate Curve Resolution-Alternating Least Squares. Journal of Analytical Methods in Chemistry،Vol. 2017, no. 2017, pp.1-9.
https://search.emarefa.net/detail/BIM-1170210
Modern Language Association (MLA)
Ma, Junxiu…[et al.]. Study of Chemical Intermediates by Means of ATR-IR Spectroscopy and Hybrid Hard- and Soft-Modelling Multivariate Curve Resolution-Alternating Least Squares. Journal of Analytical Methods in Chemistry No. 2017 (2017), pp.1-9.
https://search.emarefa.net/detail/BIM-1170210
American Medical Association (AMA)
Ma, Junxiu& Qi, Juan& Gao, Xinyu& Yan, Chunhua& Zhang, Tianlong& Tang, Hongsheng…[et al.]. Study of Chemical Intermediates by Means of ATR-IR Spectroscopy and Hybrid Hard- and Soft-Modelling Multivariate Curve Resolution-Alternating Least Squares. Journal of Analytical Methods in Chemistry. 2017. Vol. 2017, no. 2017, pp.1-9.
https://search.emarefa.net/detail/BIM-1170210
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1170210