WHONDRS Surface Water Chemistry and Organic Matter Characterization along the St. Lawrence River's Inland to Coastal Gradient, Eastern North America (v2)

This dataset supports a broader study examining the inland (Lake Ontario) to coastal (North Atlantic Ocean) geochemistry gradient along the St. Lawrence River in Canada and the United States. The St. Lawrence River is unique in that it contains the convergence of multiple water masses with distinct water signatures that mix only slightly as the river flows downstream. The dataset provides dissolved organic carbon (DOC) and organic matter characterization data generated from surface water. Samples were collected by researchers on board the Lampsilis research vessel (l’Université du Québec à Trois-Rivières) and small boats (St. Lawrence River Institute of Environmental Sciences, Cornwall) at 94 locations across and along the St. Lawrence River to capture longitudinal and transverse variation. Related data were collected and will be published separately in collaboration with the MicrEAU Laboratory (François Guillemette; l’Université du Québec à Trois-Rivières) and the Exploration of Coastal Hydrobiogeochemistry Across a Network of Gradients and Experiments (EXCHANGE) program. This dataset is comprised of one main data folder containing (1) file-level metadata; (2) data dictionary; (3) field metadata; (4) dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC) data (5) surface water sampling protocol; (6) readme; (7) methods codes; (8) international geo-sample number (IGSN) mapping file; and (9) folder of high resolution characterization of organic matter via 12 Tesla Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) 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. The data package was originally published in November 202. It was updated in April 2025 (v2; modified files). See the change history section in the readme for details.

本数据集为一项覆盖加拿大与美国境内圣劳伦斯河沿线的广域研究提供支撑，该研究聚焦沿圣劳伦斯河从内陆（安大略湖）至海岸（北大西洋）的地球化学梯度变化。圣劳伦斯河的独特之处在于，其汇聚了多个具有独特水团特征的水体，且这些水体在河流顺流而下的过程中仅发生微弱混合。本数据集提供了从地表水样本中获取的溶解有机碳（Dissolved Organic Carbon, DOC）与有机质表征数据。研究人员依托“兰普西利斯”号科考船（加拿大魁北克大学三河分校）与小型船只（康沃尔环境科学圣劳伦斯河研究所），在圣劳伦斯河沿线及跨河段的94个采样点采集样本，以捕捉河流的纵向与横向变化特征。相关数据由研究团队与MicrEAU实验室（弗朗索瓦·吉耶梅特；加拿大魁北克大学三河分校）及沿岸水文生物地球化学梯度网络与实验探索（Exploration of Coastal Hydrobiogeochemistry Across a Network of Gradients and Experiments, EXCHANGE）项目合作采集，将另行发表。本数据集包含一个主数据文件夹，内含以下9项内容：(1) 文件级元数据；(2) 数据字典；(3) 现场元数据；(4) 溶解有机碳（DOC，以不可吹扫有机碳Non-Purgeable Organic Carbon, NPOC为测定基准）数据；(5) 地表水采样规程；(6) 说明文档（readme）；(7) 方法代码；(8) 国际地质样本编号（International Geo-Sample Number, IGSN）映射文件；(9) 依托环境分子科学实验室（Environmental Molecular Sciences Laboratory, EMSL；https://www.pnnl.gov/environmental-molecular-sciences-laboratory），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）开展的有机质高分辨率表征数据文件夹。该FTICR-MS表征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Formularity软件（https://omics.pnl.gov/software/formularity）的使用说明，以及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202年11月发布，并于2025年4月更新至v2版本（修改了部分文件）。详细更新历史请参见说明文档中的变更历史章节。