FTIR/ATR光谱应用于甘蔗糖蜜锤度的快速测定  

Rapid Determination of Sugarcane Molasses Brix by the Application of FTIR/ATR Spectroscopy

作　　者：任小焕[1,2] 潘涛[1,2] 陈洁梅[3] 谢军[2] 刘登飞[1,2] 陈华舟[2] 

机构地区：[1]"重大工程灾害与控制"教育部重点实验室(暨南大学),广州市黄埔大道西601号510632 [2]广东省高等学校光电信息与传感技术重点实验室(暨南大学),广州市黄埔大道西601号510632 [3]暨南大学生物工程学系,广州市黄埔大道西601号510632

出　　处：《光谱实验室》2010年第2期745-748,共4页Chinese Journal of Spectroscopy Laboratory

基　　金：国家自然科学基金(10771087);广东省自然科学基金(7005948);广东省科技计划项目(2007B020714001);广州市科技攻关项目(2007Z3-E0281)

摘　　要：采用FTIR/ATR光谱,偏最小二乘法(PLS)和Savitzky-Golay(SG)平滑方法建立甘蔗糖蜜锤度的快速测定方法和光谱分析的优化模型。基于全谱4500—600cm-1,利用计算机算法平台,把483种SG平滑模式和1—40的PLS因子数任意组合分别建立PLS模型。根据预测效果,最优模型为原谱平滑,2、3次多项式类型,45平滑点数,PLS因子数为6,预测均方根偏差(RMSEP)、预测相关系数(rp)和相对预测均方根偏差(RRMSEP)分别为0.978%、0.902%和1.05%,预测精度很高,并且大幅度优于未做SG平滑处理直接用PLS建模的预测效果。从而表明,FTIR/ATR光谱能够应用于甘蔗糖蜜锤度的快速准确测定,SG平滑模式和PLS因子数的联合大范围筛选能够有效地应用于FTIR/ATR光谱分析的模型优选。Sugarcane molasses brix was determined fast by FTIR/ATR spectroscopy with partial least squares （PLS） and Savitzky-Golay （SG） smoothing method,and the optimal spectral analysis model was also established. The PLS model was established by any combination of 483 SG smoothing models and 1--40 PLS factors, based on the whole region （4500--600cm^-1） and the computer algorithm platform. According to the prediction effect, the optimal model is the original spectra smoothing, 2 or 3 degree polynomial, 45 smoothing points, the PLS factor of 6,and RMSEP, rp and RRMSEP of 0. 978% ,0. 902 and 1.05% respectively. The prediction accuracy is very high,and it is substantially superior to the prediction effect of the PLS model without SG smoothing. The results show that FTIR/ATR spectroscopy can be used to the rapidly accurate determination of sugarcane molasses brix,and large-scale optimization combining SG smoothing modes and PLS factors can be effectively applied to the model optimization of FTIR/ATR spectral analysis.

关 键 词：傅里叶变换红外光谱-水平衰减全反射技术 偏最小二乘法 Savitzky—Golay平滑 甘蔗糖蜜 锤度 

分 类 号：O657.3[理学—分析化学]