Optimizing the models for rapid determination of chlorogenic acid, scopoletin and rutin in plant samples by near-infrared diffuse reflectance spectroscopy.
Polyphenols in plant samples have been extensively studied because phenolic compounds are ubiquitous in plants and can be used as antioxidants in promoting human health. A method for rapid determination of three phenolic compounds (chlorogenic acid, scopoletin and rutin) in plant samples using near-infrared diffuse reflectance spectroscopy (NIRDRS) is studied in this work. Partial least squares (PLS) regression was used for building the calibration models, and the effects of spectral preprocessing and variable selection on the models are investigated for optimization of the models. The results show that individual spectral preprocessing and variable selection has no or slight influence on the models, but the combination of the techniques can significantly improve the models. The combination of continuous wavelet transform (CWT) for removing the variant background, multiplicative scatter correction (MSC) for correcting the scattering effect and randomization test (RT) for selecting the informative variables was found to be the best way for building the optimal models. For validation of the models, the polyphenol contents in an independent sample set were predicted. The correlation coefficients between the predicted values and the contents determined by high performance liquid chromatography (HPLC) analysis are as high as 0.964, 0.948 and 0.934 for chlorogenic acid, scopoletin and rutin, respectively.
Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), State Key Laboratory of Medicinal Chemical Biology, Research Center for Analytical Sciences, College of Chemistry, Nankai University, Tianjin 300071, PR China.
Zhiyi
Z
Mao
Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), State Key Laboratory of Medicinal Chemical Biology, Research Center for Analytical Sciences, College of Chemistry, Nankai University, Tianjin 300071, PR China.
Ruifeng
R
Shan
Hongyunhonghe Tobacco (Group) Co., Ltd., Kunming 650231, PR China.
Jiajun
J
Wang
Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), State Key Laboratory of Medicinal Chemical Biology, Research Center for Analytical Sciences, College of Chemistry, Nankai University, Tianjin 300071, PR China.
Wensheng
W
Cai
Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), State Key Laboratory of Medicinal Chemical Biology, Research Center for Analytical Sciences, College of Chemistry, Nankai University, Tianjin 300071, PR China. Electronic address: xshao@nankai.edu.cn.
Xueguang
X
Shao
D002726:Chlorogenic Acid / Q000032:analysis* / Q000737:chemistry / Q000302:isolation & purification; D006801:Humans; D008956:Models, Chemical; D012431:Rutin / Q000032:analysis* / Q000737:chemistry / Q000302:isolation & purification; D012603:Scopoletin / Q000032:analysis* / Q000737:chemistry / Q000302:isolation & purification; D013055:Spectrophotometry, Infrared / Q000379:methods; D014026:Nicotiana / Q000737:chemistry*
D002726:Chlorogenic Acid; D012431:Rutin; D012603:Scopoletin
Chemometrics; Multivariate calibration; Near-infrared spectroscopy; Plant samples; Polyphenols; Variable selection