The application of artificial neural networks in metabolomics: a historical perspective.
Journal:
Metabolomics : Official journal of the Metabolomic Society
Published Date:
Oct 18, 2019
Abstract
BACKGROUND: Metabolomics data, with its complex covariance structure, is typically modelled by projection-based machine learning (ML) methods such as partial least squares (PLS) regression, which project data into a latent structure. Biological data are often non-linear, so it is reasonable to hypothesize that metabolomics data may also have a non-linear latent structure, which in turn would be best modelled using non-linear equations. A non-linear ML method with a similar projection equation structure to PLS is artificial neural networks (ANNs). While ANNs were first applied to metabolic profiling data in the 1990s, the lack of community acceptance combined with limitations in computational capacity and the lack of volume of data for robust non-linear model optimisation inhibited their widespread use. Due to recent advances in computational power, modelling improvements, community acceptance, and the more demanding needs for data science, ANNs have made a recent resurgence in interest across research communities, including a small yet growing usage in metabolomics. As metabolomics experiments become more complex and start to be integrated with other omics data, there is potential for ANNs to become a viable alternative to linear projection methods.