MetAssimulo 2.0: a web app for simulating realistic 1D and 2D metabolomic 1H NMR spectra.

ABSTRACT:

Motivation

Metabolomics extensively utilizes nuclear magnetic resonance (NMR) spectroscopy due to its excellent reproducibility and high throughput. Both 1D and 2D NMR spectra provide crucial information for metabolite annotation and quantification, yet present complex overlapping patterns which may require sophisticated machine learning algorithms to decipher. Unfortunately, the limited availability of labeled spectra can hamper application of machine learning, especially deep learning algorithms which require large amounts of labeled data. In this context, simulation of spectral data becomes a tractable solution for algorithm development.

Results

Here, we introduce MetAssimulo 2.0, a comprehensive upgrade of the MetAssimulo 1.b metabolomic 1H NMR simulation tool, reimpleme

SUBMITTER: Yan Y 

PROVIDER: S-EPMC11889449 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature