Water chemistry in flume channel and hyporheic zone (i.e., porewater) associated with: “Rethinking Aerobic Respiration in the Hyporheic Zone Under Variation in Carbon and Nitrogen Stoichiometry”

Dissolved oxygen (DO), total organic carbon (TOC), total nitrogen (TN), molecular data for organic matter, and biochemical reactions for surface water and porewater (i.e., hyporheic zone) collected from a water recirculating flume located at the University of Texas, Austin. The flume contained real river water from Lower Colorado River(Austin, TX) and clean sand. Hyporheic exchange in the flume was induced through The study aims to understand relationships between aerobic metabolism of organic matter and molecular characteristics of organic matter, such as thermodynamic signature and nitrogen content, through the extent of the hyporheic zone at 10 cm- resolution, and through time. During the experiment, organic matter (dry leaves) was added to the flume and removed after 24 hours. The water samples were collected before the addition of leaves, at the time of removal of leaves, and at hour 72. The water samples were analyzed using ultrahigh resolution Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) and total organic carbon (TOC) and total nitrogen (TN) analysis. Dissolved oxygen content throughout the surface water and the hyporheic zone of the flume was measured with a large planar optode. This data package is associated with the publication ’ Rethinking Aerobic Respiration in the Hyporheic Zone Under Variation in Carbon and Nitrogen Stoichiometry’ published in Environmental Science and Technology (Turețcaia et al., 2023 https://doi.org/10.1021/acs.est.3c04765). The dataset is comprised of five folders (1) Diss_O2_pic, (2) input_files (3) output_files; (4) python_code; and (5) R_code . Diss_O2_pic contains siximages of dissolved oxygen distribution in a bedform at hours 0, 24, and 72 of the experiment conducted in a large recirculation flume. Images are in separate R and G channels (i.e., RGB). The input_files contains (1) a csv file with FTICR peaks identified within each sample, (2) a csv file with molecular information pertinent to FTICR data with Gibbs free energy calculations adjusted for environmental temperature, (3) a csv file containing concentrations of non-purgeable organic carbon measured throughout the experiment , (4) a csv file containing concentrations of total nitrogen measured throughout the experiment, (5) a csv file containing total biochemical reactions (i.e., transformations) identified in the dataset, (6) a csv containing transformation profiles, and (7) a csv file containing transformations with formulas, and (8) a jpg file with schematic representation of locations for sample collection. The output_files contains (1) and xlsx file containing percent biochemical reactions containing nitrogen identified across all 39 sample, (2) a csv file of merged FTICR data and molecular information files, (3) a csv files containing average Gibbs free energy within sampling domains and at each sampling location, (4) a csv file with average concentrations of dissolved oxygen across sampling locations at hour 0, (5) a csv file with average concentrations of dissolved oxygen across sampling locations at hour 24, (6) a csv file with average concentrations of dissolved oxygen across sampling locations at hour 72, (7) a csv file with percent chemical classes identified across sampling locations at hour 0, (8) a csv file with percent chemical classes identified across sampling locations at hour 24, (9) a csv file with percent chemical classes identified across sampling locations at hour 72, and (10) a csv file containing percent nitrogen containing biochemical reactions identified across sampling locations at hours 0, 24, and 72. The python_code contains seven ipynb files which are Jupyter Notebooks used for data analysis and figures generation. The R_code contains 3 R files with R code used for data analysis and figures generation. This data package contains the processed data used in the associated manuscript. This data has not been previously published.本数据集涵盖了取自德克萨斯大学奥斯汀分校某循环水槽的地表水与孔隙水（即潜流带）的溶解氧（DO）、总有机碳（TOC）、总氮（TN）、有机质分子数据以及生化反应数据。该水槽内填充有取自德克萨斯州奥斯汀市下科罗拉多河的天然河水与洁净砂。水槽内的潜流交换通过特定方式诱发，本研究旨在通过10厘米分辨率的潜流带采样范围与时间尺度，探究有机质有氧代谢与有机质分子特征（如热力学特征与氮含量）之间的关联。实验过程中，研究人员向水槽投放干燥叶片，并在24小时后移除。分别在叶片投放前、叶片移除时以及第72小时采集水样。采用超高分辨傅里叶变换离子回旋共振质谱（FTICR-MS）、总有机碳（TOC）与总氮（TN）分析方法对水样进行检测。使用大型平面光极测量了水槽内整个地表水与潜流带的溶解氧含量。本数据包与发表于《环境科学与技术》的论文《Rethinking Aerobic Respiration in the Hyporheic Zone Under Variation in Carbon and Nitrogen Stoichiometry》（Turețcaia等，2023，https://doi.org/10.1021/acs.est.3c04765）相关联。该数据集包含5个文件夹：(1) Diss_O2_pic（溶解氧图像文件夹），(2) input_files（输入文件），(3) output_files（输出文件），(4) python_code（Python代码），(5) R_code（R代码）。其中Diss_O2_pic包含6张实验第0、24、72小时水槽床形的溶解氧分布图像，图像分为红绿蓝（RGB）模式下的单独R与G通道。input_files包含以下文件：(1) 标注了每个样品内FTICR峰的CSV（逗号分隔值）文件；(2) 包含FTICR数据相关分子信息、且针对环境温度调整了Gibbs自由能计算结果的CSV文件；(3) 记录了整个实验过程中不可吹扫有机碳浓度的CSV文件；(4) 记录了整个实验过程中总氮浓度的CSV文件；(5) 包含本数据集中识别出的所有生化反应（即转化过程）的CSV文件；(6) 包含转化谱图的CSV文件；(7) 包含带分子式的转化过程的CSV文件；(8) 展示样品采集位置示意图的JPG图像文件。output_files包含以下文件：(1) 包含39个样品中识别出的含氮生化反应占比的XLSX（Excel）文件；(2) 合并了FTICR数据与分子信息文件的CSV文件；(3) 包含各采样区域与每个采样点平均Gibbs自由能的CSV文件；(4) 记录第0小时各采样点平均溶解氧浓度的CSV文件；(5) 记录第24小时各采样点平均溶解氧浓度的CSV文件；(6) 记录第72小时各采样点平均溶解氧浓度的CSV文件；(7) 记录第0小时各采样点识别出的化学类别占比的CSV文件；(8) 记录第24小时各采样点识别出的化学类别占比的CSV文件；(9) 记录第72小时各采样点识别出的化学类别占比的CSV文件；(10) 记录第0、24、72小时各采样点识别出的含氮生化反应占比的CSV文件。python_code包含7个Jupyter Notebook（IPYNB）文件，用于数据分析与图表生成。R_code包含3个R脚本文件，用于数据分析与图表生成。本数据包包含了相关论文中使用的已处理数据，该数据集此前从未公开发表。