4.5 Letter

Reply to Comment on 'Identification of Edible Oils by Principal Component Analysis of 1H NMR Spectra

期刊

JOURNAL OF CHEMICAL EDUCATION
卷 96, 期 8, 页码 1793-1795

出版社

AMER CHEMICAL SOC
DOI: 10.1021/acs.jchemed.9b00557

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Upper-Division Undergraduate; NMR Spectroscopy; Analytical Chemistry; Laboratory Instruction; Chemometrics

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Additional student-acquired untargeted PCA data are presented, and potential variations on a NMR-based oil classification laboratory are discussed. While unambiguous sample identification is easily achieved without feature selection, the use of published peak lists is a viable alternate approach to variable reduction prior to PCA analysis. Individual instructors can evaluate whether an unbiased or a targeted approach best fits their pedagogical goals.

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