Score plot from OPLS-DA of the two groups in Cohort 1 (A, B) and Cohort 2 (C, D). Each data point represents a function of the entire spectral profile of each subject. Partial least-squares discriminant analysis showed a clear separation between the groups with acceptable goodness of fit. Cross-validation plot with a permutation test repeated 200 times. The intercepts of R2 and Q2 under negative (A, C) and positive (B, D) ion modes illustrate that the OPLS-DA model is not overfitted.
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Xu et al. (2024) studied this question.
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