Journal article
nmRanalysis: An Open-Source Web Application for Semi-automated NMR Metabolite Profiling
Analytical chemistry (Washington), Vol.97(13), pp.7037-7046
04/08/2025
DOI: 10.1021/acs.analchem.4c05104
PMID: 40129367
Abstract
Though data acquisition and initial signal preprocessing of nuclear magnetic resonance (NMR) spectra have achieved high degrees of automation, downstream processing-specifically the profiling of spectra-has bottlenecked the overall NMR analysis workflow. Several efforts have been made to mitigate this bottleneck, but these solutions often trade an increase in automation for limitations elsewhere. In this work, we introduce nmRanalysis, a user-friendly web application that integrates the strengths of existing profiling tools for a more automated profiling workflow. nmRanalysis additionally incorporates novel features, including a machine-learning-driven recommender system for metabolite identification, further increasing the utility of nmRanalysis over the individual tools that it incorporates.
Details
- Title: Subtitle
- nmRanalysis: An Open-Source Web Application for Semi-automated NMR Metabolite Profiling
- Creators
- Javier E. Flores - Pacific Northwest National LaboratoryAnastasiya V. Prymolenna - Environmental Molecular Sciences LaboratoryLogan A. Lewis - Pacific Northwest National LaboratoryNatalie M. Winans - Pacific Northwest National LaboratoryElizabeth K. Eder - Environmental Molecular Sciences LaboratoryWilliam Kew - Environmental Molecular Sciences LaboratoryRobert P. Young - Environmental Molecular Sciences LaboratoryLisa M. Bramer - Pacific Northwest National Laboratory
- Resource Type
- Journal article
- Publication Details
- Analytical chemistry (Washington), Vol.97(13), pp.7037-7046
- DOI
- 10.1021/acs.analchem.4c05104
- PMID
- 40129367
- NLM abbreviation
- Anal Chem
- ISSN
- 0003-2700
- eISSN
- 1520-6882
- Publisher
- Amer Chemical Soc
- Number of pages
- 10
- Grant note
- DE-AC05-76RL01830 / Environmental Molecular Sciences Laboratory, a DOE Office of Science User Facility 10.46936/intm.proj.2021.60117/60001436 / Biological and Environmental Research
- Language
- English
- Date published
- 04/08/2025
- Academic Unit
- Biostatistics
- Record Identifier
- 9985113182802771
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