Data and scripts associated with “Riverine dissolved organic matter transformations increase with watershed area, water residence time, and Damköhler numbers in nested watersheds”

This data package is associated with the publication “Riverine dissolved organic matter transformations increase with watershed area, water residence time, and Damköhler numbers in nested watersheds” submitted to Biogeochemistry by Ryan et al., 2024 (DOI: https://doi.org/10.1007/s10533-024-01169-5). This study aims to investigate fundamental and transferable drivers of dissolved organic matter (DOM) diversity across five nested watersheds within the contiguous United States. DOM diversity was explored using ultrahigh-resolution Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS). The samples and the unprocessed FTICR-MS data used in this study are publicly available on the Environmental System Science Data Infrastructure for a Virtual Ecosystem (ESS-DIVE) data repository (see DOIs below). The data for the Willamette, Gunnison, Connecticut, and Deschutes basins were collected as part of a collaboration between the Watershed Rules of Life (WROL) project and Worldwide Hydrobiogeochemistry Observation Network for Dynamic River Systems (WHONDRS). The data for the Yakima River basin (YRB) was collected by the PNNL River Corridor SFA. The raw, unprocessed FTICR-MS data with additional (meta)data can be found at doi:10.15485/1895159 for WROL samples and doi:10.15485/1898912 for YRB samples. This data package contains the processed data used in the associated manuscript. This package also contains ancillary geospatial, hydrological, and geochemical information that supports the interpretation of the FTICR-MS data within Ryan et al., 2024. This data package is associated with the GitHub repository found at https://github.com/WHONDRS-Hub/rcsfa-RC4-WROL-YRB_DOM_Diversity. At the directory level, the data package is comprised of three folders: (1) data, (2) output, and (3) src; and five additional files including the data dictionary (file ending in "_dd.csv”) and file-level metadata (file ending in “_flmd.csv”). The “src” folder contains the scripts used to process the FTICR data, conduct the analyses, and produce the manuscript figures. The inputs for these scripts are in the “data” folder and the returned outputs in the “output” folder. Inputs include temporal and spatial metadata associated with the sampling efforts, processed FTICR data, and total and normalized putative biochemical transformations per sample. Outputs include cleaned and combined data presented as tables, descriptive statistics, and plots. The file-level metadata file lists all files contained in this data package and descriptions for each. The data dictionary describes the units and definitions for each tabular data column or row header.

本数据包与2024年Ryan等人提交至《Biogeochemistry》（生物地球化学）的论文《Riverine dissolved organic matter transformations increase with watershed area, water residence time, and Damköhler numbers in nested watersheds》（河流溶解性有机质转化随嵌套流域面积、水停留时间与达姆科勒数升高而增强）相关，DOI为https://doi.org/10.1007/s10533-024-01169-5。本研究旨在探究美国本土5个嵌套流域内溶解性有机质（dissolved organic matter, DOM）多样性的基础性且可迁移的驱动因子。研究采用超高分辨率傅里叶变换离子回旋共振质谱（ultrahigh-resolution Fourier transform ion cyclotron resonance mass spectrometry, FTICR-MS）对DOM多样性进行分析。本研究使用的样品与未处理的FTICR-MS数据，可在虚拟生态系统环境系统科学数据基础设施（Environmental System Science Data Infrastructure for a Virtual Ecosystem, ESS-DIVE）数据仓储中公开获取（详见下文DOI）。威拉米特（Willamette）、甘尼森（Gunnison）、康涅狄格（Connecticut）以及德舒特（Deschutes）流域的数据，是“流域生命法则”（Watershed Rules of Life, WROL）项目与动态河流系统全球水生生物地球化学观测网络（Worldwide Hydrobiogeochemistry Observation Network for Dynamic River Systems, WHONDRS）合作采集的。亚基马河流域（Yakima River basin, YRB）的数据则由太平洋西北国家实验室（Pacific Northwest National Laboratory, PNNL）河流廊道科学焦点区域（River Corridor SFA）采集。WROL样品的原始未处理FTICR-MS数据及附加（元）数据可通过DOI:10.15485/1895159获取，YRB样品的对应数据可通过DOI:10.15485/1898912获取。本数据包包含关联论文中使用的处理后数据，同时附带用于辅助阐释Ryan等人2024年论文中FTICR-MS数据的辅助地理空间、水文与地球化学信息。本数据包关联的GitHub仓库地址为https://github.com/WHONDRS-Hub/rcsfa-RC4-WROL-YRB_DOM_Diversity。从目录结构来看，本数据包由3个文件夹与5个额外文件组成：3个文件夹分别为(1) data（数据文件夹）、(2) output（输出结果文件夹）与(3) src（源代码文件夹）；5个额外文件包括数据字典（以“_dd.csv”结尾的文件）与文件级元数据（以“_flmd.csv”结尾的文件）。其中“src”文件夹包含用于处理FTICR数据、开展分析并生成论文图表的脚本。这些脚本的输入文件存储于“data”文件夹，输出结果存储于“output”文件夹。输入文件包括与采样工作相关的时空元数据、处理后的FTICR数据，以及每个样品的推定生化转化总量与归一化值。输出文件包括整理合并后的表格数据、描述性统计结果与可视化图表。文件级元数据文件列出了本数据包内的所有文件并对各文件进行说明。数据字典则对每个表格数据列或行标题的单位与定义进行了阐释。