协同区间PLS——紫外光谱法同时测定肉桂酸和苯乙酮

Simultaneous Determination of Cinnamic Acid and Acetophenone by UV Spectrophotometry with Synergy Interval PLS

结合紫外光谱和化学计量学算法,建立了同时测定混合物中肉桂酸和苯乙酮的方法。常规全谱偏最小二乘(PLS)由于存在与组分无关或呈非线性关系的波长点,使模型预测性能降低。本文采用协同区间偏最小二乘(synergy interval PLS,siPLS)算法选择特征波段,并优化波段组合。与全谱PLS模型比较,结果显示,基于siPLS的方法可以明显简化模型,提高模型的预测精度。研究为肉桂酸和苯乙酮的同时分析提供参考,也为siPLS算法在光谱计量学中应用提供借鉴。

A simple method for the simultanous determination of cinnamic and acetophenone was established by UV spectrophotometry couple with chemometric methods. The traditional PLS method always established from the full -spectrum range. In this work, the synergy interval PLS（siPLS） was applied to select the optimum spectral range. The results showed that, in comparison to the full - spectrum PLS model, the siPLS model could simplify the carlibration method and provide lower prediction error. The study not only gave satisfactory results for the simultanous determination of cinnamic and acetophenone, but also demonstrated the utility of siPLS in multivariate calibration modeling.