FTICR-MS and Biochemical Transformation Data from Global Inland River Water and Sediment Associated with: "Organic Matter Transformations are Disconnected Between Surface Water and the Hyporheic Zone"

This data package is associated with the publication "Organic Matter Transformations are Disconnected Between Surface Water and the Hyporheic Zone" submitted to Biogeosciences (Stegen et al., 2022). The study aims to understand how the diversity of OM transformations varies across surface and subsurface components of river corridors using inland surface water and sediments collected along river corridors across the contiguous United States. Sediment extracts and water samples were analyzed using ultrahigh resolution Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS). This dataset is comprised of one folder (WHONDR_S19S) which contains (1) a subfolder with R scripts used to process the data and to calculate biochemical transformations, (2) processed FTICR-MS data as csv files, sample collection metadata and climate data as csv files, (3) biochemical transformations profile, classifications and database as csv files, and (4) a readme file with more information regarding WHONDRS raw FTICR-MS data and processing scripts. Outside of the main folders there is a csv containing file-level metadata and a csv data dictionary defining column headers for all csv files contained in the data package. The samples were part of a WHONDRS (https://whondrs.pnnl.gov) study. The raw, unprocessed FTICR-MS data with additional data can be found at doi:10.15485/1729719 for sediments and doi:10.15485/1603775 for water. This data package contains the processed data used in the associated manuscript.本数据集关联发表于《生物地球科学（Biogeosciences）》的论文《地表水与潜流带的有机质转化过程相互脱节》（Stegen等，2022）。本研究依托美国本土沿河流廊道采集的内陆地表水与沉积物样品，旨在揭示河流廊道地表与地下组分间有机质转化多样性的变化规律。研究采用超高分辨率傅里叶变换离子回旋共振质谱（Fourier Transform Ion Cyclotron Resonance Mass Spectrometry, FTICR-MS）对沉积物提取物与水样开展分析。本数据集包含一个名为WHONDR_S19S的文件夹，该文件夹内含：(1) 用于数据处理与生化转化计算的R脚本子文件夹；(2) 以CSV格式存储的预处理FTICR-MS数据、样品采集元数据与气候数据文件；(3) 以CSV格式存储的生化转化谱图、分类结果与数据库文件；(4) 详细说明WHONDRS原始FTICR-MS数据与处理脚本的README说明文件。主文件夹外还包含两个CSV文件：其一为文件级元数据文件，其二为定义本数据包内所有CSV文件列标题的数据字典文件。本研究样品隶属于WHONDRS研究计划（https://whondrs.pnnl.gov）。沉积物原始未处理FTICR-MS数据及补充数据可通过DOI：10.15485/1729719获取，水样原始未处理FTICR-MS数据及补充数据可通过DOI：10.15485/1603775获取。本数据包包含关联论文中所使用的预处理数据。