Javier E. Flores, Anastasiya V. Prymolenna, Logan A. Lewis, Natalie M. Winans, Elizabeth K. Eder, William Kew, Robert P. Young, Lisa M. Bramer
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nmRanalysis: An Open-Source Web Application for Semi-automated NMR Metabolite Profiling
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.
期刊介绍:
Analytical Chemistry, a peer-reviewed research journal, focuses on disseminating new and original knowledge across all branches of analytical chemistry. Fundamental articles may explore general principles of chemical measurement science and need not directly address existing or potential analytical methodology. They can be entirely theoretical or report experimental results. Contributions may cover various phases of analytical operations, including sampling, bioanalysis, electrochemistry, mass spectrometry, microscale and nanoscale systems, environmental analysis, separations, spectroscopy, chemical reactions and selectivity, instrumentation, imaging, surface analysis, and data processing. Papers discussing known analytical methods should present a significant, original application of the method, a notable improvement, or results on an important analyte.