Home

Citation: YAN Fan, ZHU Qi-Bing, HUANG Min, LIU Cai-Zheng, ZHANG Li-Wen, ZHANG Heng. Identification of Mixture Components Using Sparse Non-Negative Least Squares Algorithm Base on Raman Spectroscopy[J]. Chinese Journal of Analytical Chemistry, ;2020, 48(2): 298-305. doi: 10.19756/j.issn.0253-3820.191256 shu

Identification of Mixture Components Using Sparse Non-Negative Least Squares Algorithm Base on Raman Spectroscopy

1.
Key Laboratory of Advanced Process Control for Light Industy, Ministry of Education, Jiangnan University, Wuxi 214122, China;
2.
Beijing Zhuoli Hanguang Instrument Co. Ltd., Beijing 101102, China

Received Date: 6 May 2019
Revised Date: 15 November 2019

Fund Project: This work was supported by the National Natural Science Foundation of China (No. 61775086).

Raman spectral data contain fingerprint spectral information corresponding to the components of the measured substances, which is an effective method to identify the components of mixtures. The traditional mixture component detection methods based on Raman spectrum have some issues such as the difficulty in extracting spectral features, the performance of search and peak matching algorithms is easily affected by the database, and the recognition accuracy is difficult to guarantee. To overcome these problems, a method of mixture components recognition using Raman spectrum based on sparse non-negative least squares algorithm is proposed. In this method, the spectral data of the mixture to be recognized is regarded as the linear representation of the spectral data of all kinds of pure substances. Considering the sparse characteristic of the mixture components quantity relative to the pure substance quantity in the database, the linear representation coefficient of the mixture spectrum in the pure substance spectrum data is obtained by the sparse non-negative least squares algorithm. And the suspected components are determined according to the statistical 2δ principle. On this basis, the iterative least squares algorithm combined with the T-distribution test method is used to realize the final identification of the mixture components. The Raman spectral data of 500 pure substances are used to build a standard database for identification of the experimental sample of 19 mixtures with equal volume ratio of components and 81 mixtures with different volume ratio of components. The results show that the precision is 90.24% and the recall is 88.10% under the condition of equal volume ratios, and the precision is 93.22% and the recall is 83.65% under the condition of different volume ratios, which proves the good stability and accuracy of the proposed algorithm.
- Identification of mixture components,
- Raman spectroscopy,
- Sparse non-negative least squares algorithm
1. [1]
2. [2]
3. [3]
4. [4]
5. [5]
6. [6]
7. [7]
8. [8]
9. [9]
10. [10]
11. [11]
12. [12]
13. [13]
14. [14]
1. [1]
  Tianlong Zhang , Rongling Zhang , Hongsheng Tang , Yan Li , Hua Li . Online Monitoring and Mechanistic Analysis of 3,5-diamino-1,2,4-triazole (DAT) Synthesis via Raman Spectroscopy: A Recommendation for a Comprehensive Instrumental Analysis Experiment. University Chemistry, 2024, 39(6): 303-311. doi: 10.3866/PKU.DXHX202312006
2. [2]
  Jiajie Li , Xiaocong Ma , Jufang Zheng , Qiang Wan , Xiaoshun Zhou , Yahao Wang . Recent Advances in In-Situ Raman Spectroscopy for Investigating Electrocatalytic Organic Reaction Mechanisms. University Chemistry, 2025, 40(4): 261-276. doi: 10.12461/PKU.DXHX202406117
3. [3]
  Kaifu Zhang , Shan Gao , Bin Yang . Application of Theoretical Calculation with Fun Practice in Raman Spectroscopy Experimental Teaching. University Chemistry, 2025, 40(3): 62-67. doi: 10.12461/PKU.DXHX202404045
4. [4]
  Yufan ZHAO , Jinglin YOU , Shixiang WANG , Guopeng LIU , Xiang XIA , Yingfang XIE , Meiqin SHENG , Feiyan XU , Kai TANG , Liming LU . Raman spectroscopic quantitative study of the melt microstructure in binary Li₂O-GeO₂ functional crystals. Chinese Journal of Inorganic Chemistry, 2025, 41(8): 1533-1544. doi: 10.11862/CJIC.20250063
5. [5]
  Zhuomin Zhang , Hanbing Huang , Liangqiu Lin , Jingsong Liu , Gongke Li . Course Construction of Instrumental Analysis Experiment: Surface-Enhanced Raman Spectroscopy for Rapid Detection of Edible Pigments. University Chemistry, 2024, 39(2): 133-139. doi: 10.3866/PKU.DXHX202308034
6. [6]
  Jingyi Chen , Fu Liu , Tiejun Zhu , Kui Cheng . Practice of Integrating Ideological and Political Education into Raman Spectroscopy Analysis Experiment Course. University Chemistry, 2024, 39(2): 140-146. doi: 10.3866/PKU.DXHX202310111
7. [7]
  Wei Peng , Baoying Wen , Huamin Li , Yiru Wang , Jianfeng Li . Exploration and Practice on Raman Scattering Spectroscopy Experimental Teaching. University Chemistry, 2024, 39(8): 230-240. doi: 10.3866/PKU.DXHX202312062
8. [8]
  Zhaoyue Lü , Zhehao Chen , Yi Ni , Duanbin Luo , Xianfeng Hong . Multi-Level Teaching Design and Practice Exploration of Raman Spectroscopy Experiment. University Chemistry, 2024, 39(11): 304-312. doi: 10.12461/PKU.DXHX202402047
9. [9]
  Liang MA , Honghua ZHANG , Weilu ZHENG , Aoqi YOU , Zhiyong OUYANG , Junjiang CAO . Construction of highly ordered ZIF-8/Au nanocomposite structure arrays and application of surface-enhanced Raman spectroscopy. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1743-1754. doi: 10.11862/CJIC.20240075
10. [10]
  Ruiqin Feng , Ye Fan , Yun Fang , Yongmei Xia . Strategy for Regulating Surface Protrusion of Gold Nanoflowers and Their Surface-Enhanced Raman Scattering. Acta Physico-Chimica Sinica, 2024, 40(4): 2304020-0. doi: 10.3866/PKU.WHXB202304020
11. [11]
  Jiageng Li , Putrama . 数值积分耦合非线性最小二乘法一步确定反应动力学参数. University Chemistry, 2025, 40(6): 364-370. doi: 10.12461/PKU.DXHX202407098
12. [12]
  Renjie Xue , Chao Ma , Jing He , Xuechao Li , Yanning Tang , Lifeng Chi , Haiming Zhang . Catassembly in the Host-Guest Recognition of 2D Metastable Self-Assembled Networks. Acta Physico-Chimica Sinica, 2024, 40(9): 2309011-0. doi: 10.3866/PKU.WHXB202309011
13. [13]
  Ruiying WANG , Hui WANG , Fenglan CHAI , Zhinan ZUO , Benlai WU . Three-dimensional homochiral Eu(Ⅲ) coordination polymer and its amino acid configuration recognition. Chinese Journal of Inorganic Chemistry, 2025, 41(5): 877-884. doi: 10.11862/CJIC.20250052
14. [14]
  Zhongxin YU , Wei SONG , Yang LIU , Yuxue DING , Fanhao MENG , Shuju WANG , Lixin YOU . Fluorescence sensing on chlortetracycline of a Zn-coordination polymer based on mixed ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(12): 2415-2421. doi: 10.11862/CJIC.20240304
15. [15]
  Ran HUO , Zhaohui ZHANG , Xi SU , Long CHEN . Research progress on multivariate two dimensional conjugated metal organic frameworks. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2063-2074. doi: 10.11862/CJIC.20240195
16. [16]
  Xiaodong Chen , Yumin Zhang . An Improved Simulated Annealing Algorithm for Predicting the Molecular Formulas of Organic Compounds. University Chemistry, 2025, 40(9): 19-24. doi: 10.12461/PKU.DXHX202408095
17. [17]
  Zhen Yao , Bing Lin , Youping Tian , Tao Li , Wenhui Zhang , Xiongwei Liu , Wude Yang . Visible-Light-Mediated One-Pot Synthesis of Secondary Amines and Mechanistic Exploration. University Chemistry, 2024, 39(5): 201-208. doi: 10.3866/PKU.DXHX202311033
18. [18]
  Yang Chen , Xiuying Wang , Nengqin Jia . Ideological and Political Design, Blended Teaching Practice of Physical Chemistry Experiment: Pb-Sn Binary Metal Phase Diagram. University Chemistry, 2025, 40(3): 223-229. doi: 10.12461/PKU.DXHX202405184
19. [19]
  Xin Han , Zhihao Cheng , Jinfeng Zhang , Jie Liu , Cheng Zhong , Wenbin Hu . Design of Amorphous High-Entropy FeCoCrMnBS (Oxy) Hydroxides for Boosting Oxygen Evolution Reaction. Acta Physico-Chimica Sinica, 2025, 41(4): 100033-0. doi: 10.3866/PKU.WHXB202404023
20. [20]
  Yinuo Wang , Siran Wang , Yilong Zhao , Dazhen Xu . Selective Synthesis of Diarylmethyl Anilines and Triarylmethanes via Multicomponent Reactions: Introduce a Comprehensive Experiment of Organic Chemistry. University Chemistry, 2024, 39(8): 324-330. doi: 10.3866/PKU.DXHX202401063

Get Citation

PDF

XML

Metrics

PDF Downloads(18)
Abstract views(1008)
HTML views(159)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Address：Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888

DownLoad: Full-Size Img PowerPoint

Return