Liquid-Jet Photoemission Spectroscopy as a Structural Tool: Site-Specific Acid-Base Chemistry of Vitamin C

Dataset pertaining to the article "Liquid-Jet Photoemission Spectroscopy as a Structural Tool: Site-Specific Acid-Base Chemistry of Vitamin C", submitted to Physical Chemistry Chemical Physics. Here, we demonstrate how liquid-jet photoemission spectroscopy can be systematically used for chemical analysis, probing tautomeric forms and deprotonation sites in aqueous vitamin C. We also present a fast and reliable computational protocol to model the spectra. The following files are provided: Computational data for Figures 3, 5, and 6: binding energy values (plain text) from which the spectra were modeled, optimized molecular geometries (XYZ coordinates, distances in angstroms) used in the calculations, and a sample input for the binding energy calculation. All data for each figure are packed in a zip file. COMPUTATIONAL-DATA-Fig3.zipCOMPUTATIONAL-DATA-Fig5.zipCOMPUTATIONAL-DATA-Fig6.zip Numeric representations of the traces shown in the article's figures (space-separated or comma-separated ascii-files): Figure 3:EXPT.datTAUTOMER-A.datTAUTOMER-B.datC2.datC3.datC5.datC6.datC2+C3.datC2+C5.datC2+C6.datC3+C5.datC3+C6.datC5+C6.dat Figure 5:EXPT.datTAUTOMER-A.datC3.datC2+C3.dat Figure 6:EXPT.datC3.datC3-UFF-ensemble.datC3-Bondi-single.datC3-Bondi-ensemble.datTAUTOMER-A.datTAUTOMER-A-ensemble.datC2+C3.datC2+C3-ensemble.dat Figure S1:EXPT.datEXPT-850eV.dat Version history:2: Computational data and figure traces added1: Initial upload Contact person for questions regarding this data set: Lukas Tomanik, [e-mail] . If you use these data for your scientific work we are curious to learn about it.本数据集关联于投稿至《Physical Chemistry Chemical Physics》（物理化学化学物理）的论文《Liquid-Jet Photoemission Spectroscopy as a Structural Tool: Site-Specific Acid-Base Chemistry of Vitamin C》。在此，我们展示了如何将液射光电子能谱（Liquid-Jet Photoemission Spectroscopy）系统性地应用于化学分析，以探究水溶液中维生素C的互变异构体形式与脱质子位点。我们还提出了一种快速可靠的计算流程，用于对该类光谱进行建模。 本次提供的文件如下： 用于图3、5、6的计算数据：用于建模光谱的结合能数值（纯文本格式）、计算中使用的优化后分子几何构型（XYZ坐标，距离单位为埃），以及结合能计算的示例输入文件。每张图对应的数据均打包为独立的压缩归档文件，分别为COMPUTATIONAL-DATA-Fig3.zip、COMPUTATIONAL-DATA-Fig5.zip、COMPUTATIONAL-DATA-Fig6.zip。 论文配图曲线的数值表征文件（以空格或逗号分隔的ASCII文本文件）： 图3对应文件：EXPT.dat、TAUTOMER-A.dat、TAUTOMER-B.dat、C2.dat、C3.dat、C5.dat、C6.dat、C2+C3.dat、C2+C5.dat、C2+C6.dat、C3+C5.dat、C3+C6.dat、C5+C6.dat 图5对应文件：EXPT.dat、TAUTOMER-A.dat、C3.dat、C2+C3.dat 图6对应文件：EXPT.dat、C3.dat、C3-UFF-ensemble.dat、C3-Bondi-single.dat、C3-Bondi-ensemble.dat、TAUTOMER-A.dat、TAUTOMER-A-ensemble.dat、C2+C3.dat、C2+C3-ensemble.dat 图S1对应文件：EXPT.dat、EXPT-850eV.dat 版本更新记录： 版本2：新增计算数据与配图曲线数据 版本1：首次上传 本数据集的咨询联系人：Lukas Tomanik，电子邮箱：[e-mail]。若您将本数据集用于科研工作，我们期待了解您的相关研究进展。