Dataset and Model for "ReShuffle-MS"

This repository contains the dataset and models for the research presented in the paper "ReShuffle-MS". 'data.zip': Escherichia coli data from Shanghai Sixth People's Hospital.(1) The MALDI-TOF mass spectra in the form of '.txt' files, in the 'raw' folder. The name of each txt file is the 'SPEC_NUM'. The first column is the mass-to-charge ratio, and the second column is the corresponding intensity.(2)'preprocessed' all spectra after the application of the preprocessing pipeline and binning along the mass-to-charge-ratio axis with a bin size of 3Da, resulting in 6000 feature bins. The dataset was split into training, validation, and test sets : 20% of the data were isolated as a final, held-out test set using stratified sampling, and the remaining 80% were further divided into a training set (90%, or 72% of the total data) and a validation set (10%, or 8% of the total).(3)'202403-11_E.coli.csv' shows the results of the antibiotic susceptibility testing (AST) of this batch of Escherichia coli. 'model.zip': Contains the seven classifier models used in our paper, each of which is divided into 'Baseline' (not using ReShuffle-MS) and 'ReShuffle-MS' (use ReShuffle-MS).'model' provides models and performance reports for all classifiers. For the 'CNN' model, 'training_log.txt' is further provided.