Joint deep learning for batch effect removal and classification toward MALDI MS based metabolomics

BACKGROUND: Metabolomics is a primary omics topic, which occupies an important position in both clinical applications and basic researches for metabolic signatures and biomarkers. Unfortunately, the relevant studies are challenged by the batch effect caused by many external factors. In last decade, the technique of deep learning has become a dominant tool in data science, such that one may train a diagnosis network from a known batch and then generalize it to a new batch. However, the batch effect inevitably hinders such efforts, as the two batches under consideration can be highly mismatched. RESULTS: We propose an end-to-end deep learning framework, for joint batch effect removal and then classification upon metabolomics data. We firstly validate the proposed deep learning framework on a public CyTOF dataset as a simulated experiment. We also visually compare the t-SNE distribution and demonstrate that our method effectively removes the batch effects in latent space. Then, for a private MALDI MS dataset, we have achieved the highest diagnostic accuracy, with about 5.1 ~ 7.9% increase on average over state-of-the-art methods. CONCLUSIONS: Both experiments conclude that our method performs significantly better in classification than conventional methods benefitting from the effective removal of batch effect. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1186/s12859-022-04758-z.