End-To-End Deep Learning Explains Antimicrobial Resistance in Peak-Picking-Free MALDI-MS Data.

Mass spectrometry is used to determine infectious microbial species in thousands of clinical laboratories across the world. The vast amount of data allows modern data analysis methods that harvest more information and potentially answer new questions. Here, we present an end-to-end deep learning model for predicting antibiotic resistance using raw matrix assisted laser desorption ionization mass spectrometry (MALDI-MS) data. We used a 1-dimensional convolutional neural network to model (almost) raw data, skipping conventional peak-picking and directly predict resistance. The model's performance is state-of-the-art, having AUCs between 0.93 and 0.99 in all antimicrobial resistance phenotypes and validates across time and location. Feature attribution values highlight important insights into the model and how the end-to-end workflow can be improved further. This study showcases that reliable resistance phenotyping using MALDI-MS data is attainable and highlights the gains of using end-to-end deep learning for spectrometry data.