光谱学与光谱分析 |
|
|
|
|
|
Multivariate Calibration Combined with Mass Spectrometry for Rapid Analysis |
LI Qian-qian1,2, TIAN Kuang-da2, TANG Guo2, XIONG Yan-mei2, MIN Shun-geng2* |
1. College of Marine Science, China University of Geoscience, Beijing 100083, China 2. Department of Applied Chemistry, College of Science, China Agricultural University, Beijing 100193, China |
|
|
Abstract A mixture of four substances of benzaldehyde, iso-octane, butyl acetate, acetophenone were quantitatively analyzed by mass spectrometry combined with chemometrics.The mass chromatogram data of mixture were proceeded with two methods for quantitative analysis. One is feature selection-Multiple Linear Regression (MLR) and the other is full spectrum- Partial Least Squares (PLS). The results show that the RMSEP of benzaldehyde were 0.062 and 0.091 after selecting m/z spectrum and full spectrum respectively; RMSEP of isooctane were 0.048 and 0.057 after selecting spectrum and full spectrum respectively; which of butyl acetate were 0.021 and 0.020 and of acetophenone were 0.010 and 0.032. The feature selection results of the mixture were better than that of the full spectrum modeling results expect butyl acetate which got similar results by the two methods.
|
Received: 2014-11-27
Accepted: 2015-03-20
|
|
Corresponding Authors:
MIN Shun-geng
E-mail: minsg@263.net
|
|
[1] ZHUANG Xiao-li, XIANG Yu-hong, QIANG Hong, et al(庄小丽, 相玉红, 强 洪,等). Spectroscopy and Spectral Analysis(光谱学与光谱分析), 2010, 30(4): 933. [2] Pereira A F C, Pontes M J C, Neto F F G, et al. Food Research International, 2008, 41(4): 341. [3] DOU Ying, QIU Fang-ping, LIU Pei-yi, et al (窦 英, 邱芳萍, 刘培义,等). Chemical Journal of Chinese Universities(高等学校化学学报), 2004, 25(1): 53. [4] Grünhut M, Centurión M E, Fragoso W D, et al. Talanta, 2008, 75(4): 95. [5] LI Xiao-ru, LIANG Yi-zeng, LI Xiao-ning(李晓如, 梁逸曾, 李晓宁). Acta Pharmaceutica Sinica(药学学报), 2007, 42(2): 187. [6] Eide I, Neverdal G, Thorvaldsen B, et al. Environmental Science and Technology, 2001, 35(11): 2314. [7] Ledauphin J, Le Milbeau C, Barillier D, et al. Journal of Agricultural and Food Chemistry, 2010, 58(13): 7782. [8] Huang L F, Wu M J, Zhong K J, et al. Analyticachimicaacta, 2007, 588(2): 216. [9] Jalali-Heravi M, Vosough M. Journal of Chromatography A, 2004, 1024(1): 165. |
[1] |
ZHU Zhao-zhou1*, YANG Xin-xin1, LI Jun1, HE Hui-jun2, ZHANG Zi-jing1, YAN Wen-rui1. Determination of Rare Earth Elements in High-Salt Water by ICP-MS
After Pre-Concentration Using a Chelating Resin[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2022, 42(06): 1862-1866. |
[2] |
WANG Bin1, 2, ZHENG Shao-feng2, LI Wei-cai2, ZHONG Kang-hua2, GAN Jiu-lin1, YANG Zhong-min1, SONG Wu-yuan3*. Determination of Rare Earth Elements in Imported Copper Concentrate by Inductively Coupled Plasma Mass Spectrometry With High Matrix
Injection System[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2022, 42(06): 1822-1826. |
[3] |
ZHANG Zhao1, 2, 3, 4, YAO Zhi-feng1, 3, 4, WANG Peng1, 3, 4, SU Bao-feng1, 3, 4, LIU Bin3, 4, 5, SONG Huai-bo1, 3, 4, HE Dong-jian1, 3, 4*, XU Yan5, 6, 7, HU Jing-bo2. Early Detection of Plasmopara Viticola Infection in Grapevine Leaves Using Chlorophyll Fluorescence Imaging[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2022, 42(04): 1028-1035. |
[4] |
CHEN Chu-han1, ZHONG Yang-sheng2, WANG Xian-yan3, ZHAO Yi-kun1, DAI Fen1*. Feature Selection Algorithm for Identification of Male and Female
Cocoons Based on SVM Bootstrapping Re-Weighted Sampling[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2022, 42(04): 1173-1178. |
[5] |
WU Jie1, LI Chuang-kai1, CHEN Wen-jun1, HUANG Yan-xin1, ZHAO Nan1, LI Jia-ming1, 2*, YANG Huan3, LI Xiang-you4, LÜ Qi-tao3,5, ZHANG Qing-mao1,2,5. Multiple Liner Regression for Improving the Accuracy of Laser-Induced Breakdown Spectroscopy Assisted With Laser-Induced Fluorescence (LIBS-LIF)[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2022, 42(03): 795-801. |
[6] |
JIANG Yan1, 2, MENG He1, ZHAO Yi-rong1, WANG Xian-xu1, WANG Sui1, XUE En-yu3, WANG Shao-dong1*. Rapid Analysis of Main Quality Parameters in Forage Soybean by Near-Infrared Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2022, 42(03): 919-923. |
[7] |
CHEN Feng-xia1, YANG Tian-wei2, LI Jie-qing1, LIU Hong-gao3, FAN Mao-pan1*, WANG Yuan-zhong4*. Identification of Boletus Species Based on Discriminant Analysis of Partial Least Squares and Random Forest Algorithm[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2022, 42(02): 549-554. |
[8] |
GONG Ge-lian1, 2, YOU Li-bing3, LI Cong-ying4, FANG Xiao-dong3, SUN Wei-dong4, 5, 6. Advances in Equipment for Deep Ultra-Violet Excimer Laser Ablation Coupled Plasma Mass and Optical Emission Spectrometry[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2022, 42(02): 555-560. |
[9] |
TANG Yi-chuan1, CUI Yan-jie1, ZHANG Jian-ying1, HE Sheng2, ZHOU Tao1*, WU Bing1. Determination of Trace Oxygen in High Purity Gold by Using Inert Gas Fusion Infrared Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2022, 42(02): 622-626. |
[10] |
CHEN Tao1, GUO Hui1, YUAN Man1, TAN Fu-yuan3*, LI Yi-zhou2*, LI Meng-long1. Recognition of Different Parts of Wild Cordyceps Sinensis Based on Infrared Spectrum[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2021, 41(12): 3727-3732. |
[11] |
ZHANG Xu1, BAI Xue-bing1, WANG Xue-pei2, LI Xin-wu2, LI Zhi-gang3, ZHANG Xiao-shuan2, 4*. Prediction Model of TVB-N Concentration in Mutton Based on Near Infrared Characteristic Spectra[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2021, 41(11): 3377-3384. |
[12] |
YAO Na1, CHEN Zi-fan2, ZHAO Xiong2, WEI Shu-ya1*. Scientific Research on Warring States Ink Unearthed From Jiangling Jiudian Tomb in Hubei Province[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2021, 41(11): 3418-3423. |
[13] |
WANG Si-yuan1, ZHANG Bao-jun1, WANG Hao1, GOU Si-yu2, LI Yu1, LI Xin-yu1, TAN Ai-ling1, JIANG Tian-jiu2, BI Wei-hong1*. Concentration Monitoring of Paralytic Shellfish Poison Producing Algae Based on Three Dimensional Fluorescence Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2021, 41(11): 3480-3485. |
[14] |
WAN Shun-kuan1, 2, LÜ Bo1, ZHANG Hong-ming1*, HE Liang1, FU Jia1, JI Hua-jian3, WANG Fu-di1, BIN Bin1, LI Yi-chao1, 2. Quick Measurement Method of Condensation Point of Diesel Based on Temperature-Compensation Model[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2021, 41(10): 3111-3116. |
[15] |
ZHANG Ying-qiang1, ZHANG Shui-qin2, WANG Li-yan1*, YUAN Liang2, LI Yan-ting2, XIONG Qi-zhong3, LIN Zhi-an2, ZHAO Bing-qiang2*. Multispectral Structural Characterization of Low-Molecular-Weight Organic Acids Modified Urea[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2021, 41(10): 3129-3136. |
|
|
|
|