期刊
NMR IN BIOMEDICINE
卷 35, 期 2, 页码 -出版社
WILEY
DOI: 10.1002/nbm.4638
关键词
ASCA; clustering; deep learning; machine learning; PCA; PLS-DA; validation
资金
- Norwegian Cancer Society [6834362, 202021]
- Stiftelsen Dam [2020/FO298770]
- St. Olavs hospital
- Faculty of Medicine and Health Sciences, NTNU [28346, 28328]
- Swiss National Foundation [p400PM_194482]
- Swiss National Science Foundation (SNF) [P400PM_194482] Funding Source: Swiss National Science Foundation (SNF)
Nuclear magnetic resonance (NMR) spectroscopy allows for simultaneous detection of a wide range of metabolites and lipids, which are often highly correlated. In metabolomic studies, latent-variable-based methods and machine learning methods are widely used to take into account the complex metabolic networks and achieve optimal biological insight.
Nuclear magnetic resonance (NMR) spectroscopy allows for simultaneous detection of a wide range of metabolites and lipids. As metabolites act together in complex metabolic networks, they are often highly correlated, and optimal biological insight is achieved when using methods that take the correlation into account. For this reason, latent-variable-based methods, such as principal component analysis and partial least-squares discriminant analysis, are widely used in metabolomic studies. However, with increasing availability of larger population cohorts, and a shift from analysis of spectral data to using quantified metabolite levels, both more traditional statistical approaches and alternative machine learning methods have become more widely used. This review aims at providing an overview of the current state-of-the-art multivariate methods for the analysis of NMR-based metabolomic data as well as alternative methods, highlighting their strengths and limitations.
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