Luis Carlos Colocho Hurtarte, Noelia Garcia-Franco, Gabriela Villalba Ayala, Joerg Prietzel, Ingrid Koegel-Knabner
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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.
交叉极化（CP）魔角旋转（MAS） 13C核磁共振波谱是研究土壤有机质（OM）的一种通用工具。尽管它的用途广泛，但需要大量的后处理，包括旋转侧带（SSB）校正和集成，限制了它的广泛使用。我们提出了一个新的开源R包，“SOMnmR”（可在CRAN和GitHub上访问），旨在快速处理大量光谱，并在需要时校正ssb。该包计算官能团的相对丰度，也可以模拟使用端元化合物的有机物质组成。我们描述了软件包的安装和功能，并提供了(a)比较两种不同光谱仪的结果和(b)对大型CP MAS 13C NMR数据集的结果进行建模的示例。总的来说，该包是快速分析13C核磁共振数据集的一个有价值的工具。
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
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