An Advanced Undergraduate Chemistry Laboratory Experiment Exploring NIR Spectroscopy and Chemometrics
An Advanced Undergraduate Chemistry Laboratory Experiment Exploring NIR Spectroscopy and Chemometrics
复制标题
探索近红外光谱和化学计量学的高级本科化学实验室实验
DOI：
10.1021/ed084p1171
复制
发表时间：
2007
影响因子：
3
通讯作者：
J. Stauffer
中科院分区：
文献类型：
--
作者：
R. Wanke;J. Stauffer
为使学生熟悉近红外光谱学和化学计量学，描述了仪器分析课程或分析化学课程的高级本科生化学实验。学生在电磁光谱的6400-5150厘米-1区域测量甲苯、正庚烷和异辛烷溶液的近红外光谱，并开发准确和精确的(±0.6%绝对)化学计量学校准模型来预测组分浓度。描述了检验校准模型并辨别其局限性的实验练习。选择性取代实验表明，CH2/CH3比和芳香环是校正模型中的关键因素。进一步的练习展示了样品和分析条件的改变如何使用量身定制的化学计量学校准模型对定量产生不利影响。
An advanced undergraduate chemistry experiment for an instrumental analysis course or analytical chemistry course is described to familiarize students both with NIR spectroscopy and chemometrics. Students measure NIR spectra of toluene, heptane, and isooctane solutions in the 6400–5150 cm-1 region of the electromagnetic spectrum and develop an accurate and precise (±0.6% absolute) chemometrics calibration model to predict component concentrations. Experimental exercises are described to examine the calibration model and discern its limitations. Selective substitution experiments pinpoint the CH2/CH3 ratio and the aromatic ring as a key factors in the calibration model. Further exercises show how alterations of sample and analysis conditions adversely effect quantitation using the tailor-made chemometrics calibration model.