XR and RAXR Data Pb-EDTA

This is data associated with a submission of a manuscript after review to Environmental Science and Technology Water (ACS ES&T Water). The manuscript is titled Lead Adsorption and Desorption at the Barite (001) Surface in the Presence of EDTA.

The data uploaded here includes X-ray reflectivity (XR) and resonant anomalous X-ray reflectivity (RAXR) data collected on barite (001) in the presence of Pb and EDTA in a barite saturated solution. One set of data was collected in deionized water (files include DIH2O in their name). Data was collected at 13-ID-C at the Advanced Photon Source on a Newport kappa six (4+2) circle diffractometer. In the files and folders, S1 indicates sample 1 and S2 indicates sample 2. The number by the word Pb indicates the Pb concentration (25, 75, 100, 225, 450 uM) and the number by the word EDTA indicates the EDTA concentration. Files whose name includes _30 min and 14p5 indicate a 30 minute or 14.5 hour reaction with 100 uM EDTA with no Pb present.

Guide for RAXR files: The folder named RAXR Data contains the RAXR files in csv format. The folders are labelled with the sample number and the solution condition. The columns are labelled in each of the files. L (column 2) is related to Q: Q = L*2*pi/c, where c is the c lattice spacing of barite (7.1538). Key columns include L (column 2), Energy (column 4), Signal (column 6), and the error bar of the signal (column 7), background (column 8), and count time (column 9).

Guide for XR files: The folder named XR Data contains CSV files for the XR data and fits for each of the solution conditions. The files are named the following way: sample number_solution condition_CTR_Type of File, where the type of file can either be Data or Fit. The files containing the data include the following columns: L, intensity, error bar for intensity, normalized intensity, error bar for normalized intensity. The files containing the fits include the following columns: L, intensity of fit, normalized intensity of fit. L is related to Q: Q = L*2*pi/c, where c is the c lattice spacing of barite (7.1538).

本数据集与提交至《环境科学与技术-水》（ACS ES&T Water）期刊的稿件相关，该稿件题为《在EDTA存在下，于方解石（001）表面的铅吸附与解吸》。数据集包括在含有铅和EDTA的方解石饱和溶液中对方解石（001）进行的X射线反射率（XR）和共振异常X射线反射率（RAXR）的收集。一组数据是在去离子水中收集的（文件名中包含DIH2O）。数据在先进光子源（APS）的13-ID-C站点的Newport kappa six（4+2）圆二色衍射仪上收集。在文件和文件夹中，S1代表样品1，S2代表样品2。位于“Pb”一词旁边的数字表示铅浓度（25、75、100、225、450 uM），而位于“EDTA”一词旁边的数字表示EDTA浓度。文件名中包含_30 min和14p5的文件表示与100 uM EDTA反应30分钟或14.5小时，且无铅存在的情况。

RAXR文件指南：名为RAXR Data的文件夹包含csv格式的RAXR文件。文件夹以样品编号和溶液条件进行标记。每份文件中的列均有标注。L（第2列）与Q相关：Q = L*2*pi/c，其中c是方解石的c晶格间距（7.1538）。关键列包括L（第2列）、能量（第4列）、信号（第6列）、信号的误差棒（第7列）、背景（第8列）和计数时间（第9列）。

XR文件指南：名为XR Data的文件夹包含XR数据的CSV文件以及每个溶液条件的拟合文件。文件按照以下方式命名：样品编号_溶液条件_CTR_文件类型，其中文件类型可以是Data或Fit。包含数据的文件包括以下列：L、强度、强度误差棒、归一化强度、归一化强度的误差棒。包含拟合的文件包括以下列：L、拟合强度、拟合归一化强度。L与Q相关：Q = L*2*pi/c，其中c是方解石的c晶格间距（7.1538）。