CAJ | 학술논문

在中红外透射法测量样品时，基质溴化钾（KBr）与样品的合理压片过程能有效避免量测光谱出现克里斯坦森效应。但由于缺乏足够的量测光谱的先验信息，压片时 KBr 和样品之间合理质量配比的选择在很大程度上取决于经验值，可能造成样品的真实光谱存在信息差异。为解决该问题，本文应用偏最小二乘判别分析（PLSDA）的模式识别方法在没有先验信息的情况下，对样品原始光谱及处理光谱数据进行差异信息提取建立模型，探讨中红外透射法中 KBr 和样品之间合理质量配比。对四组实验数据的分析结果均表明，在样品与 KBr 质量配比的范围为3：194~3：204时，KBr 的量对实验结果影响较小，为压片中较好的质量配比。本文为中红外透射法测定样品提供一定参考意义，同时也是 PLSDA 在实验条件优化方面的新应用。
재중홍외투사법측량양품시，기질추화갑（KBr）여양품적합리압편과정능유효피면량측광보출현극리사탄삼효응。단유우결핍족구적량측광보적선험신식，압편시 KBr 화양품지간합리질량배비적선택재흔대정도상취결우경험치，가능조성양품적진실광보존재신식차이。위해결해문제，본문응용편최소이승판별분석（PLSDA）적모식식별방법재몰유선험신식적정황하，대양품원시광보급처리광보수거진행차이신식제취건립모형，탐토중홍외투사법중 KBr 화양품지간합리질량배비。대사조실험수거적분석결과균표명，재양품여 KBr 질량배비적범위위3：194~3：204시，KBr 적량대실험결과영향교소，위압편중교호적질량배비。본문위중홍외투사법측정양품제공일정삼고의의，동시야시 PLSDA 재실험조건우화방면적신응용。
Reasonable tabletting process of KBr and sample in the mid-infrared transmission technology is indispensable when the measured spectra are subject to Christensen effect. However, due to the lack of sufficient prior information of the raw spectra, choice of reasonable ration between quality of KBr and sample depends largely on experience value. This might degrade certain qualities of spectra. In order to tackle this problem, in this paper, no prior information of the data and expertise value are required, prtial least squares discriminant analysis (PLSDA) pattern recognition method was adopted to extract inherent information differences from the original spectral data and preprocessed specrtra of measured sample with different quality ration of KBr and sample, hereby exploring the optimum ratio in the mid-infrared transmission technology. The results of the four real experiment data sets showed that quality ratio range of the sample and KBr as 3:194 to 3:204 has little effect to the spectral information, which also provided a reference for future experiment. Meanwhile, it was a new application of PLSDA method on optimization of experimental conditions.