数据分析_XAFS定制化技术指导

一、定制化技术指导：包含数据分析、线上教学和加强指导。服务周期通常在2个月内。服务过程如下：

       1. 我们首先会根据客户的需求，为客户做数据分析，提供结果报告，客户先熟悉了解自己材料的分析结果。

       2. 当客户了解自己的分析结果后，约定线上教学，为客户展示该分析结果是如何获得的整个过程。

       3. 该过程会录制视频并提供给客户，客户通过视频进行再学习，用自己的数据反复练习直到可自行分析。

       4. 对于学习过程中的疑问，可以记录整理到word文档中，并在与我们约定时间，进行后期的加强技术指导。

       案例：作者研究方向是电催化，做单原子催化剂，预期是Fe-N4结构。已有测试数据，想先分析，并学会数据处理和写文章。

A、 确定数据分析内容 —— 例如，做2D标配全套的分析（5月8日客户自行选择了分析内容）

       1. 根据数据实际情况，为客户进行基础标配数据分析，并提供数据结果报告。

       2. 客户收到报告，详细阅读理解，如有疑问，可在教学时提出；

       3. 与项目经理确定需要学习的具体内容和学习时间。

B、数据处理的教学（客户约定时间5月25日线上教学，收到数据报告的一个月内）

       1.  EKR空间（Athena软件）: 数据导入、前期处理、归一化、矫正、结果导出、作图。

       2.  结构拟合（Artemis软件）：CIF获取，参数的设立，标样（单质和氧化物 ）、样品拟合全过程讲解、结果导出、作图。

       3. 小波变换（Hama-Fortran）：演示拟合过程和小波作图（2D作图）。

       4.  拟合质量的判断讲解：主要拟合参数的合理范围和文章写作规范。

       5. 如需进行LCF拟合、路径图分析以及一阶导数拟合，进行指导前说明即可。根据客户的情况针对性的简述或详细。

C、 后期的加强指导（客户约定7月5日进行加强指导，收到数据报告的两个月内）

      1. 针对客户对拟合教学过程有不清楚的进行答疑讲解，直到清楚明白。

      2. 针对作者自己处理数据遇见的问题如何解决，进行交流讲解，直到清楚明白。

      3. 针对如何用数据写文章（限电催化领域），进行针对性指导建议。如需进行帮忙写作，则另外付费。

二、 审稿意见回复说明：对于客户委托解答的审稿问题，我们提供专业的英文回复，有的问题会为客户进行进一步的数据分析。审稿意见提交后，如果审稿人就此再提出相关XAFS的问题，我们会负责完成回复并直到文章接收。

Questions 1: the authors state that the redox state of the MSAs is between 0 and 2. The edge energy for MSAs appears to be above that for MO and closely match that for MPc, which suggests that the M centers are nominally M(II). To make this point clearer, a plot of the XANES that zooms in on the rising edge in the XANES should be included, perhaps with a plot of the first derivative of the XANES to show how the edge inflection points compare between samples. These figures can go in the SI.

Response:  We express our gratitude to the reviewer for providing constructive comments to improve the logistical aspects of this study. To comprehensively investigate the coordination environment of the cobalt (M) sample, a linear combination fitting was also conducted utilizing various cobalt standards. Analysis of the fitting results revealed that MO displayed the highest ratio, measured at 0.779 ± 0.035, among MO, M foil, and M2O3. In contrast, the ratios for Co foil and M2O3 were only approximately 0.1. This observation indicates that the coordination environment and oxidation state of the M sample closely resemble those of MO in a +2 oxidation state. The graph of the LCF result have shown in Figure X.

Questions 2: Taking this synchrotron radiation as an example, what are the fitting  models for the author's several materials Ru-Mo2C/C(I), Ru-Mo2C/C(II), RuMoC/C(I), and RuMoC/C(II)? In other words, based on what rules were they fitted? I would like to understand this information, thank you. Is there any relationship between σ² and ΔE₀ during the fitting process?

Response ：The structural paths chosen for fitting are selected based on the structural indications presented by the spectrum. Taking RuMo₂C as an example, there is a distinct peak between 1 and 2 Å, indicating the presence of Ru-O bonds. Therefore, for the 1–2 Å range, the Ru-O path from RuO₂ is selected for the fitting process (other ruthenium oxides could also be used, but this is not fixed). For the second-shell structure, the peak positions correspond closely to those of Ru foil, suggesting that this structure aligns with Ru-Ru bonds in Ru foil. If Ru-Mo bonds exist, based on the peak positions, they are likely to be in the form of an alloy or cluster. Hence, the fitting paths for the 2–3 Å range are derived from Ru foil and RuMo₂C (other RuMo alloys could also be considered, but this is not fixed) {Adv. Funct. Mater. 2022, 32, 2108345}. The above outlines the specific structural models selected for fitting and the reasons for their selection. To the best of our knowledge, there is no pronounced correlation between σ² and ΔE₀. According to the fitting function x(k), it is clear that F(k) serves as the amplitude term, which is correlated with the coordination number N and the degree of disorder σ². These two parameters exhibit a marked correlation, indicating that as σ² increases, N also increases{ACS Appl. Mater. Interfaces 2022, 14, 29822−29831}. As for the ΔE₀ value, it represents the displacement of energy sites, typically exerting a more significant influence on the low-K region and a lesser effect on the high-K region. The low-K region predominantly affects the structural information at low R values.