PRFFECT : a versatile tool for spectroscopists

Smith, Benjamin R. and Baker, Matthew J. and Palmer, David S. (2018) PRFFECT : a versatile tool for spectroscopists. Chemometrics and Intelligent Laboratory Systems. ISSN 0169-7439 (https://doi.org/10.1016/j.chemolab.2017.10.024)

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Abstract

PRFFECT is a computer program to aid with spectral preprocessing and the development of classification models. Via a simple text interface, PRFFECT allows users to select wavenumber ranges, perform spectral preprocessing, carry out data partitioning (into training and testing datasets), run a Random Forest classification, compute statistical results, and identify important descriptors for the classification. The preprocessing options provided fall into four categories: binning, smoothing, normalisation, and baseline correction. The program outputs a wide-variety of useful data, including classification metrics and graphs showing the importance of individual wavenumbers to the classification models. As proof-of-concept, PRFFECT has been benchmarked on preprocessing and classification of four food analysis datasets. Sensitivities and specificities above 0.92 were obtained in all cases. The results show that different preprocessing procedures are optimal for different datasets. The PRFFECT software is available freely to the community via GitHub. Link: https://github.com/Palmer- Lab/PRFFECT.

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