| 光谱学与光谱分析 |
|
|
|
|
|
| Multi-Component Analysis of FTIR Spectra of Non-Linear System Using Polynomial Partial Least Squares Method |
| ZHANG Lin1,ZHANG Li-ming1,LI Yan1*,WANG Xiao-fei1，2,HU Lan-ping1，３,WANG Jun-de1 |
1. Laboratory of Advanced Spectroscopy, Nanjing University of Science and Technology, Nanjing 210014, China
2. Department of Chemistry, Nanjing University, Nanjing 210092, China
3. Department of Chemistry, Nantong University, Nantong 226007, China |
|
|
|
|
Abstract A non-linear algorithm, polynomial PLS was applied to the simultaneous analysis of OP-FTIR spectra of a five-component system whose FTIR spectra were seriously overlapped. The results were compared with the one obtained from PLS. PPLS yielded good performance, especially for the prediction of benzene and chloroform. RMSEP(root mean squared error of prediction) of benzene and chloroform in PPLS model were 0.043 and 0.087 and the corresponding values in PLS were 0.402 and 0.842, respectively. Meanwhile, variance was accounted by PPLS with fewer latent variables, which indicates the simplicity and robustness of the model. The successful application of PPLS to non-linear system was meaningful for the use of remote sensing FTIR in air monitoring.
|
|
Received: 2004-12-10
Accepted: 2005-04-20
|
|
|
|
Corresponding Authors:
LI Yan
|
|
| Cite this article: |
|
ZHANG Lin,ZHANG Li-ming,LI Yan, et al. Multi-Component Analysis of FTIR Spectra of Non-Linear System Using Polynomial Partial Least Squares Method [J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2006, 26(04): 620-623.
|
|
|
|
| URL: |
|
https://www.gpxygpfx.com/EN/Y2006/V26/I04/620 |
[1] WU Xiao-hua, CHEN De-zhao(吴晓华，陈德钊). Chinese J. Anal. Chem.(分析化学)，2004, 32(4): 534.
[2] Wold S, Antti H, Lindgren F, et al. Chemom. Intell. Lab. Syst., 1998, 44(1-2): 175.
[3] Andersson A Claus. Chemom. Intell. Lab. Syst., 1999, 47(1): 51.
[4] Yee G N, Coghill G G. Chemom. Intell. Lab. Syst., 2003, 67(1): 145.
[5] Li Yan, Wang Junde, Chen Zuoru, et al. Anal. Lett., 2001, 34(12): 2203.
[6] LI Yan, WANG Jun-de(李 燕，王俊德). Spectroscopy and Spectral Analysis(光谱学与光谱分析)，2003, 23(6)：1104.
[7] LI Yan, WANG Jun-de, WANG Lian-jun (李 燕，王俊德，王连军). Spectroscopy and Spectral Analysis(光谱学与光谱分析)，2000, 20(4)：477.
[8] LI Yan, SUN Xiu-yun, WANG Jun-de (李 燕，孙秀云，王俊德). Spectroscopy and Spectral Analysis(光谱学与光谱分析)，2000, 20(6)：773.
[9] Wold S. Chemom. Intell. Lab. Syst., 1989, 7(1-2): 53.
[10] Emma S H, Anthon D W, Stephen J H. Anal. Chim. Acta, 1997, 337(1): 191.
[11] Yang Husheng, Griffith P R, Tate J D. Anal. Chim. Acta, 2003, 489(2): 125. |
| [1] |
XU Qi-lei, GUO Lu-yu, DU Kang, SHAN Bao-ming, ZHANG Fang-kun*. A Hybrid Shrinkage Strategy Based on Variable Stable Weighted for Solution Concentration Measurement in Crystallization Via ATR-FTIR Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(05): 1413-1418. |
| [2] |
KAN Yu-na1, LÜ Si-qi1, SHEN Zhe1, ZHANG Yi-meng1, WU Qin-xian1, PAN Ming-zhu1, 2*, ZHAI Sheng-cheng1, 2*. Study on Polyols Liquefaction Process of Chinese Sweet Gum (Liquidambar formosana) Fruit by FTIR Spectra With Principal Component Analysis[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(04): 1212-1217. |
| [3] |
YAN Li-dong1, ZHU Ya-ming1*, CHENG Jun-xia1, GAO Li-juan1, BAI Yong-hui2, ZHAO Xue-fei1*. Study on the Correlation Between Pyrolysis Characteristics and Molecular Structure of Lignite Thermal Extract[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(03): 962-968. |
| [4] |
LI Zong-xiang1, 2, ZHANG Ming-qian1*, YANG Zhi-bin1, DING Cong1, LIU Yu1, HUANG Ge1. Application of FTIR and XRD in Coal Structural Analysis of Fault
Tectonic[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(02): 657-664. |
| [5] |
CHENG Xiao-xiao1, 2, LIU Jian-guo1, XU Liang1*, XU Han-yang1, JIN Ling1, SHEN Xian-chun1, SUN Yong-feng1. Quantitative Analysis and Source of Trans-Boundary Gas Pollution in Industrial Park[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2022, 42(12): 3762-3769. |
| [6] |
ZHANG Hao1, 2, HAN Wei-sheng1, CHENG Zheng-ming3, FAN Wei-wei1, LONG Hong-ming2, LIU Zi-min4, ZHANG Gui-wen5. Thermal Oxidative Aging Mechanism of Modified Steel Slag/Rubber Composites Based on SEM and FTIR[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2022, 42(12): 3906-3912. |
| [7] |
CHEN Jing-yi1, ZHU Nan2, ZAN Jia-nan3, XIAO Zi-kang1, ZHENG Jing1, LIU Chang1, SHEN Rui1, WANG Fang1, 3*, LIU Yun-fei3, JIANG Ling3. IR Characterizations of Ribavirin, Chloroquine Diphosphate and
Abidol Hydrochloride[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2022, 42(07): 2047-2055. |
| [8] |
MA Fang1, HUANG An-min2, ZHANG Qiu-hui1*. Discrimination of Four Black Heartwoods Using FTIR Spectroscopy and
Clustering Analysis[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2022, 42(06): 1915-1921. |
| [9] |
ZHANG Dian-kai1, LI Yan-hong1*, ZI Chang-yu1, ZHANG Yuan-qin1, YANG Rong1, TIAN Guo-cai2, ZHAO Wen-bo1. Molecular Structure and Molecular Simulation of Eshan Lignite[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2022, 42(04): 1293-1298. |
| [10] |
WANG Fang-fang1, ZHANG Xiao-dong1, 2*, PING Xiao-duo1, ZHANG Shuo1, LIU Xiao1, 2. Effect of Acidification Pretreatment on the Composition and Structure of Soluble Organic Matter in Coking Coal[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2022, 42(03): 896-903. |
| [11] |
HU Chao-shuai1, XU Yun-liang1, CHU Hong-yu1, CHENG Jun-xia1, GAO Li-juan1, ZHU Ya-ming1, 2*, ZHAO Xue-fei1, 2*. FTIR Analysis of the Correlation Between the Pyrolysis Characteristics and Molecular Structure of Ultrasonic Extraction Derived From Mid-Temperature Pitch[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2022, 42(03): 889-895. |
| [12] |
YANG Jiong1, 2, QIU Zhi-li1, 4*, SUN Bo3, GU Xian-zi5, ZHANG Yue-feng1, GAO Ming-kui3, BAI Dong-zhou1, CHEN Ming-jia1. Nondestructive Testing and Origin Traceability of Serpentine Jade From Dawenkou Culture Based on p-FTIR and p-XRF[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2022, 42(02): 446-453. |
| [13] |
HE Xiong-fei1, 2, HUANG Wei3, TANG Gang3, ZHANG Hao3*. Mechanism Investigation of Cement-Based Permeable Crystalline Waterproof Material Based on Spectral Analysis[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2021, 41(12): 3909-3914. |
| [14] |
ZHOU Jing1,2, ZHANG Qing-qing1,2, JIANG Jin-guo2, NIE Qian2, BAI Zhong-chen1, 2*. Study on the Rapid Identification of Flavonoids in Chestnut Rose (Rosa Roxburghii Tratt) by FTIR[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2021, 41(10): 3045-3050. |
| [15] |
Samy M. El-Megharbel*，Moamen S. Refat. In First Time: Synthesis and Spectroscopic Interpretations of Manganese(Ⅱ), Nickel(Ⅱ) and Mercury(Ⅱ) Clidinium Bromide Drug Complexes[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2021, 41(10): 3316-3320. |
|
|
|
|
