Study of Chemical Intermediates by Means of ATR-IR Spectroscopy and Hybrid Hard- and Soft-Modelling Multivariate Curve Resolution-Alternating Least Squares
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...
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| Format: | Article |
| Language: | English |
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Wiley
2017-01-01
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| Series: | Journal of Analytical Methods in Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2017/4595267 |
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| author | Junxiu Ma Juan Qi Xinyu Gao Chunhua Yan Tianlong Zhang Hongsheng Tang Hua Li |
| author_facet | Junxiu Ma Juan Qi Xinyu Gao Chunhua Yan Tianlong Zhang Hongsheng Tang Hua Li |
| author_sort | Junxiu Ma |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-a5c6353744a148ae951893d3550246ce |
| institution | Kabale University |
| issn | 2090-8865 2090-8873 |
| language | English |
| publishDate | 2017-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Analytical Methods in Chemistry |
| spelling | doaj-art-a5c6353744a148ae951893d3550246ce2025-02-03T01:30:33ZengWileyJournal of Analytical Methods in Chemistry2090-88652090-88732017-01-01201710.1155/2017/45952674595267Study of Chemical Intermediates by Means of ATR-IR Spectroscopy and Hybrid Hard- and Soft-Modelling Multivariate Curve Resolution-Alternating Least SquaresJunxiu Ma0Juan Qi1Xinyu Gao2Chunhua Yan3Tianlong Zhang4Hongsheng Tang5Hua Li6Institute of Analytical Science, College of Chemistry & Materials Science, Northwest University, Xi’an 710069, ChinaInstitute of Analytical Science, College of Chemistry & Materials Science, Northwest University, Xi’an 710069, ChinaInstitute of Analytical Science, College of Chemistry & Materials Science, Northwest University, Xi’an 710069, ChinaInstitute of Analytical Science, College of Chemistry & Materials Science, Northwest University, Xi’an 710069, ChinaInstitute of Analytical Science, College of Chemistry & Materials Science, Northwest University, Xi’an 710069, ChinaInstitute of Analytical Science, College of Chemistry & Materials Science, Northwest University, Xi’an 710069, ChinaInstitute of Analytical Science, College of Chemistry & Materials Science, Northwest University, Xi’an 710069, China3,5-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.http://dx.doi.org/10.1155/2017/4595267 |
| spellingShingle | Junxiu Ma Juan Qi Xinyu Gao Chunhua Yan Tianlong Zhang Hongsheng Tang Hua Li 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 |
| title | Study of Chemical Intermediates by Means of ATR-IR Spectroscopy and Hybrid Hard- and Soft-Modelling Multivariate Curve Resolution-Alternating Least Squares |
| title_full | Study of Chemical Intermediates by Means of ATR-IR Spectroscopy and Hybrid Hard- and Soft-Modelling Multivariate Curve Resolution-Alternating Least Squares |
| title_fullStr | Study of Chemical Intermediates by Means of ATR-IR Spectroscopy and Hybrid Hard- and Soft-Modelling Multivariate Curve Resolution-Alternating Least Squares |
| title_full_unstemmed | Study of Chemical Intermediates by Means of ATR-IR Spectroscopy and Hybrid Hard- and Soft-Modelling Multivariate Curve Resolution-Alternating Least Squares |
| title_short | Study of Chemical Intermediates by Means of ATR-IR Spectroscopy and Hybrid Hard- and Soft-Modelling Multivariate Curve Resolution-Alternating Least Squares |
| title_sort | study of chemical intermediates by means of atr ir spectroscopy and hybrid hard and soft modelling multivariate curve resolution alternating least squares |
| url | http://dx.doi.org/10.1155/2017/4595267 |
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