Journal
METABOLITES
Volume 12, Issue 4, Pages -Publisher
MDPI
DOI: 10.3390/metabo12040283
Keywords
automatic profiling; NMR; machine learning
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Funding
- Spanish Ministry of Economy and Competitivity [RTI2018-096061-B-100]
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The quality of automatic metabolite profiling in NMR datasets from complex matrices can be affected by various sources of variability and low-intensity signals. This study demonstrates that by optimizing the analysis and modeling of signal parameters, better profiling quality indicators can be obtained, maximizing the performance of automatic profiling.
The quality of automatic metabolite profiling in NMR datasets from complex matrices can be affected by the numerous sources of variability. These sources, as well as the presence of multiple low-intensity signals, cause uncertainty in the metabolite signal parameters. Lineshape fitting approaches often produce suboptimal resolutions to adapt them in a complex spectrum lineshape. As a result, the use of software tools for automatic profiling tends to be restricted to specific biological matrices and/or sample preparation protocols to obtain reliable results. However, the analysis and modelling of the signal parameters collected during initial iteration can be further optimized to reduce uncertainty by generating narrow and accurate predictions of the expected signal parameters. In this study, we show that, thanks to the predictions generated, better profiling quality indicators can be outputted, and the performance of automatic profiling can be maximized. Our proposed workflow can learn and model the sample properties; therefore, restrictions in the biological matrix, or sample preparation protocol, and limitations of lineshape fitting approaches can be overcome.
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