Semi-automated NMR Pipeline for Environmental Exposures: New Insights on the Metabolomics of Smokers versus Non-smokers

Morris A. Aguilar, John McGuigan, Molly A. Hall

Research output: Contribution to journalConference articlepeer-review

1 Scopus citations


Environmental exposure pathophysiology related to smoking can yield metabolic changes that are difficult to describe in a biologically informative fashion with manual proprietary software. Nuclear magnetic resonance (NMR) spectroscopy detects compounds found in biofluids yielding a metabolic snapshot. We applied our semi-automated NMR pipeline for a secondary analysis of a smoking study (MTBLS374 from the MetaboLights repository) (n = 112). This involved quality control (in the form of data preprocessing), automated metabolite quantification, and analysis. With our approach we putatively identified 79 metabolites that were previously unreported in the dataset. Quantified metabolites were used for metabolic pathway enrichment analysis that replicated 1 enriched pathway with the original study as well as 3 previously unreported pathways. Our pipeline generated a new random forest (RF) classifier between smoking classes that revealed several combinations of compounds. This study broadens our metabolomic understanding of smoking exposure by 1) notably increasing the number of quantified metabolites with our analytic pipeline, 2) suggesting smoking exposure may lead to heterogenous metabolic responses according to random forest modeling, and 3) modeling how newly quantified individual metabolites can determine smoking status. Our approach can be applied to other NMR studies to characterize environmental risk factors, allowing for the discovery of new biomarkers of disease and exposure status.

Original languageEnglish (US)
Pages (from-to)316-327
Number of pages12
JournalPacific Symposium on Biocomputing
StatePublished - 2021
Event2021 Pacific Symposium on Bicomputing, PSB 2021 - Virtual, Online
Duration: Jan 5 2021Jan 7 2021

All Science Journal Classification (ASJC) codes

  • Biomedical Engineering
  • Computational Theory and Mathematics


Dive into the research topics of 'Semi-automated NMR Pipeline for Environmental Exposures: New Insights on the Metabolomics of Smokers versus Non-smokers'. Together they form a unique fingerprint.

Cite this