nmRanalysis: An Open-Source Web Application for Semi-automated NMR Metabolite Profiling

Flores, Javier E. [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)] (ORCID:0000000215501655); Prymolenna, Anastasiya V. [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)]; Lewis, Logan A. [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)] (ORCID:000000032301300X); Winans, Natalie M. [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)]; Eder, Elizabeth K. [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)]; Kew, William [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)] (ORCID:0000000242814630); Young, Robert P. [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)] (ORCID:0000000226869594); Bramer, Lisa M. [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)] (ORCID:0000000283841926)

doi:10.1021/acs.analchem.4c05104

DOE OSTI · 2569579

nmRanalysis: An Open-Source Web Application for Semi-automated NMR Metabolite Profiling

Flores, Javier E. [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)] (ORCID:0000000215501655)·Prymolenna, Anastasiya V. [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)]·Lewis, Logan A. [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)] (ORCID:000000032301300X)·Winans, Natalie M. [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)]·Eder, Elizabeth K. [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)]·Kew, William [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)] (ORCID:0000000242814630)·Young, Robert P. [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)] (ORCID:0000000226869594)·Bramer, Lisa M. [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)] (ORCID:0000000283841926)

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Abstract

Though data acquisition and initial signal pre-processing 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. Here, in this technical note, we introduce nmRanalysis, a user-friendly web-application that integrates the strengths of existing profiling tools for a more automated profiling workflow. nmRa-nalysis additionally incorporates novel features, including a machine-learning-driven recommender system for me-tabolite identification, further increasing the utility of nmRanalysis over the individual tools that it incorporates.

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Flores, Javier E. [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)] (ORCID:0000000215501655), Prymolenna, Anastasiya V. [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)], Lewis, Logan A. [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)] (ORCID:000000032301300X), Winans, Natalie M. [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)], Eder, Elizabeth K. [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)], Kew, William [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)] (ORCID:0000000242814630), Young, Robert P. [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)] (ORCID:0000000226869594), Bramer, Lisa M. [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)] (ORCID:0000000283841926). 2025-03-25. nmRanalysis: An Open-Source Web Application for Semi-automated NMR Metabolite Profiling. https://doi.org/10.1021/acs.analchem.4c05104

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