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Data splitting is a fundamental step for building classification models with spectral data, especially in biomedical applications. This approach is performed following pre-processing and prior to model construction, and consists of dividing the samples into at least training and test sets; herein, the training set is used for model construction and the test set for model validation. Some of the most-used methodologies for data splitting are the random selection (RS) and the Kennard-Stone (KS) algorithms; here, the former works based on a random splitting process and the latter is based on the calculation of the Euclidian distance between the samples. We propose an algorithm called the Morais-Lima-Martin (MLM) algorithm, as an alternative method to improve data splitting in classification models. MLM is a modification of KS algorithm by adding a random-mutation factor.

Improving data splitting for classification applications in spectrochemical analyses employing a random-mutation Kennard-Stone algorithm approach