WHONDRS Surface Water Dissolved Organic Carbon and FTICR-MS across Stream Orders in Four United States Watersheds in 2019 and 2020 (v2)

This dataset supports the broader Watershed Rules of Life (WROL) study examining spatial and temporal biogeochemical and microbial relationships across the Connecticut River, Deschutes River, Gunnison River, and Willamette River watersheds. The dataset provides geochemistry and organic matter characterization data generated from surface water collected from August 2019 to September 2020 in Colorado, Connecticut, Oregon, and Vermont. Related data were collected and will be published separately in collaboration with Raymond and Crump as part of WROL. This dataset is comprised of one main data folder containing (1) file-level metadata; (2) data dictionary; (3) readme; (4) field metadata; (5) dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC) data and averages; (6) surface water sampling protocol; (7) methods codes; (8) international geo-sample number (IGSN) mapping file; and (9) a folder of high resolution characterization of organic matter via 12 Tesla Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) generated through the Environmental Molecular Sciences Laboratory (EMSL; https://www.pnnl.gov/environmental-molecular-sciences-laboratory). The FTICR folder contains two subfolders, one containing the .xml data files and the other containing instructions for using Formularity (https://omics.pnl.gov/software/formularity) and an R script to process the data based on the user's specific needs. All files are .csv, .pdf, .R, .ref, or .xml. This data package was originally published in October 2022. It was updated in July 2023. See the change history section in the data package readme for more details.

本数据集服务于更广泛的流域生命规则（Watershed Rules of Life, WROL）研究项目，该项目旨在探究康涅狄格河、德舒特河、甘尼森河以及威拉米特河流域内空间与时间尺度上的生物地球化学与微生物群落关联。本数据集包含2019年8月至2020年9月期间，在科罗拉多州、康涅狄格州、俄勒冈州与佛蒙特州采集的地表水样本所生成的地球化学与有机质表征数据。相关数据由Raymond与Crump合作采集，将作为WROL研究的一部分另行发表。本数据集由一个主数据文件夹构成，内含9项内容：(1) 文件级元数据；(2) 数据字典；(3) 自述文件（readme）；(4) 野外元数据；(5) 溶解性有机碳（dissolved organic carbon, DOC，以不可吹扫有机碳non-purgeable organic carbon, NPOC计）数据及其平均值；(6) 地表水采样方案；(7) 方法学代码；(8) 国际地质样本编号（international geo-sample number, IGSN）映射文件；(9) 由环境分子科学实验室（Environmental Molecular Sciences Laboratory, EMSL；https://www.pnnl.gov/environmental-molecular-sciences-laboratory）生成的、采用12特斯拉傅里叶变换离子回旋共振质谱（Fourier transform ion cyclotron resonance mass spectrometry, FTICR-MS）开展有机质高分辨表征的数据集文件夹。该FTICR-MS数据集文件夹包含两个子文件夹：其一存储.xml格式数据文件，其二提供使用Formularity软件（https://omics.pnl.gov/software/formularity）的操作指南，以及一段可根据用户特定需求处理数据的R脚本。所有文件格式均为.csv、.pdf、.R、.ref或.xml。本数据包最初于2022年10月发布，并于2023年7月完成更新，详细更新历史请参见数据包自述文件中的变更历史章节。