Use of sequence-based approach to model and predict the mobile behaviour of peptide cations in ion mobility spectrometry

A new kind of amino acid descriptors we named integrated property scores (IP scores), were derived from 516 physico‐chemical properties using the classical principal component analysis technique, and employed to characterise the sequence pattern profile of 162 single-protonated tripeptides. Based upon the sophisticated partial least squares (PLS) regression coupled with genetic algorithm-variable selection, the resulting structural parameters of the characterisation were then used to develop several robust quantitative structure–spectrum relationship models with the ion mobility spectrometry collision cross sections of these peptides. The results for 94.1% samples in the data panel are satisfactorily accurate, compared to those experimentally measured. Subsequently, the predictive power and stability of the constructed models were analysed and tested in detail through both internal and external validations, with the correlation coefficients of fitting r 2, cross-validation q 2 and prediction of 0.978, 0.9...