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

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.