Norris Karl H, Ritchie Gary E
J Pharm Biomed Anal. 2008 Nov 4;48(3):1037-41. doi: 10.1016/j.jpba.2008.07.021. Epub 2008 Aug 3.
A method for demonstrating specificity has been developed for NIR calibrations involving the use of partial least squares (PLS) regressions. The method is demonstrated with near-infrared transmittance data on pharmaceutical tablets. A regression was performed with PLS and the first principal component spectrum is shown to match the spectrum of the active ingredient as well as a spectrum extracted from the original file. A good match demonstrates that the calibration is specific for the active component. The effects on the match for different pretreatments were evaluated.
已经开发出一种用于证明特异性的方法，用于涉及使用偏最小二乘法（PLS）回归的近红外校准。该方法通过药物片剂的近红外透射率数据进行了验证。使用PLS进行回归，结果显示第一主成分光谱与活性成分的光谱以及从原始文件中提取的光谱相匹配。良好的匹配表明校准对活性成分具有特异性。评估了不同预处理对匹配的影响。
