摘要： 以氘代氯仿为溶剂，以中药化学标准品厚朴酚为载体，采用二维相关光谱(Tow-dimensional correlation spectroscopy, 2D-COS)技术，采集近红外光谱(near infrared spectroscopy, NIR)，由氘代氯仿纯溶剂与厚朴酚原始光谱的二维相关同步谱可知，厚朴酚在1 365～1 455, 1 600～1 720, 2 000～2 181和2 275～2 465 nm处有特征吸收，其中1 440 nm为酚基O—H伸缩振动基频的一级倍频谱带，1 679 nm为芳基C—H及与芳基相连的甲基C—H伸缩振动一级倍频谱带，2 117, 2 304, 2 339和2 370 nm为芳基C—H伸缩振动、弯曲振动和变形振动的组合频，2 445 nm为芳基相连的甲基C—H弯曲振动基频二级倍频谱带，这些波段为厚朴酚的特征归属。以藿香正气口服液复杂体系为载体，以厚朴酚光谱解析的特征波段与间隔偏最小二乘(interval partial least squares, iPLS)和组合间隔偏最小二乘(synergy interval partial least squares, SiPLS)筛选的特征波段分别建立偏最小二乘(partial least squares, PLS)定量模型，模型的决定系数R2cal 和R2pre均大于0.99，校正均方根误差(root mean of square error of calibration, RMSEC)，交叉验证均方根误差(root mean of square error of cross validation, RMSECV)和预测均方根误差(root mean of square error of prediction, RMSEP)均较小。结果表明，2D-COS技术解析厚朴酚所得波段建立的定量模型与iPLS和SiPLS波段筛选的模型均相对稳定，这使定量模型的波段选择更具有解释性。该研究为中药化学成分NIR光谱解析特征波段的归属提供方法参考，同时为NIR建模波段筛选提供借鉴和指导。
关键词：厚朴酚;近红外光谱;二维相关光谱;藿香正气口服液;光谱解析
Abstract：Near infrared (NIR) spectroscopy assignment of Magnolol was performed using deuterated chloroform solvent and two-dimensional correlation spectroscopy (2D-COS) technology. According to the synchronous spectra of deuterated chloroform solvent and Magnolol, 1 365～1 455, 1 600～1 720, 2 000～2 181 and 2 275～2 465 nm were the characteristic absorption of Magnolol. Connected with the structure of Magnolol, 1 440 nm was the stretching vibration of phenolic group O—H, 1 679 nm was the stretching vibration of aryl and methyl which connected with aryl, 2 117, 2 304, 2 339 and 2 370 nm were the combination of the stretching vibration, bending vibration and deformation vibration for aryl C—H, 2 445 nm were the bending vibration of methyl which linked with aryl group, these bands attribut to the characteristics of Magnolol. Huoxiangzhengqi Oral Liduid was adopted to study the Magnolol, the characteristic band by spectral assignment and the band by interval Partial Least Squares (iPLS) and Synergy interval Partial Least Squares (SiPLS) were used to establish Partial Least Squares (PLS) quantitative model, the coefficient of determination R2cal and R2pre were greater than 0.99, the Root Mean of Square Error of Calibration (RMSEC), Root Mean of Square Error of Cross Validation (RMSECV) and Root Mean of Square Error of Prediction(RMSEP) were very small. It indicated that the characteristic band by spectral assignment has the same results with the Chemometrics in PLS model. It provided a reference for NIR spectral assignment of chemical compositions in Chinese Materia Medica, and the band filters of NIR were interpreted.
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