Luis Carlos Colocho Hurtarte, Noelia Garcia-Franco, Gabriela Villalba Ayala, Joerg Prietzel, Ingrid Koegel-Knabner
{"title":"SOMnmR: An R Package for Analyzing CP MAS 13C NMR Spectra of Environmental Samples","authors":"Luis Carlos Colocho Hurtarte, Noelia Garcia-Franco, Gabriela Villalba Ayala, Joerg Prietzel, Ingrid Koegel-Knabner","doi":"10.1029/2024JG008288","DOIUrl":null,"url":null,"abstract":"<p>Cross-polarization (CP) magic angle spinning (MAS) <sup>13</sup>C NMR spectroscopy is a versatile tool for studying organic matter (OM) in soils. Despite its versatility, the extensive post-processing required—including spinning-sidebands (SSB) correction and integration—limits its broader use. We present a new open-source R package, “SOMnmR” (accessible on CRAN and GitHub), designed to quickly process a large number of spectra, correcting for SSBs if required. The package computes the relative abundance of functional groups and can also model organic matter composition using end-member compounds. We describe the package's installation and functionalities and provide examples that (a) compare the results of two different spectrometers and (b) model the results of a large CP MAS <sup>13</sup>C NMR data set. Overall, the presented package is a valuable tool for the fast analysis of <sup>13</sup>C NMR data sets.</p>","PeriodicalId":16003,"journal":{"name":"Journal of Geophysical Research: Biogeosciences","volume":"130 2","pages":""},"PeriodicalIF":3.7000,"publicationDate":"2025-02-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Geophysical Research: Biogeosciences","FirstCategoryId":"93","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1029/2024JG008288","RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"ENVIRONMENTAL SCIENCES","Score":null,"Total":0}
引用次数: 0
Abstract
Cross-polarization (CP) magic angle spinning (MAS) 13C NMR spectroscopy is a versatile tool for studying organic matter (OM) in soils. Despite its versatility, the extensive post-processing required—including spinning-sidebands (SSB) correction and integration—limits its broader use. We present a new open-source R package, “SOMnmR” (accessible on CRAN and GitHub), designed to quickly process a large number of spectra, correcting for SSBs if required. The package computes the relative abundance of functional groups and can also model organic matter composition using end-member compounds. We describe the package's installation and functionalities and provide examples that (a) compare the results of two different spectrometers and (b) model the results of a large CP MAS 13C NMR data set. Overall, the presented package is a valuable tool for the fast analysis of 13C NMR data sets.
期刊介绍：
JGR-Biogeosciences focuses on biogeosciences of the Earth system in the past, present, and future and the extension of this research to planetary studies. The emerging field of biogeosciences spans the intellectual interface between biology and the geosciences and attempts to understand the functions of the Earth system across multiple spatial and temporal scales. Studies in biogeosciences may use multiple lines of evidence drawn from diverse fields to gain a holistic understanding of terrestrial, freshwater, and marine ecosystems and extreme environments. Specific topics within the scope of the section include process-based theoretical, experimental, and field studies of biogeochemistry, biogeophysics, atmosphere-, land-, and ocean-ecosystem interactions, biomineralization, life in extreme environments, astrobiology, microbial processes, geomicrobiology, and evolutionary geobiology
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
