Monitoring Solid-Phase Reactions in Self-Assembled Monolayers by Surface-Enhanced Raman Spectroscopy

Data underlying the figures in the publication “Monitoring Solid-Phase Reactions in Self-Assembled Monolayers by Surface-Enhanced Raman Spectroscopy”, published in Angew. Chem. Int. Ed., 2021, 60, 2–10. https://onlinelibrary.wiley.com/doi/full/10.1002/anie.202102319 Table of contents: 1. Figure 1C; Zip file containing the numerical data for Figure 1C. The data were obtained from optical numerical simulations using the software Lumerical. The parameters used for the simulations are described in the SI of the publication. The file “OCH04-015_0nm.txt” has been exported from the simulated solution. It includes the distribution of the electric field intensity (|E|^2) in x and y directions at the Au-air interface. The data were then plotted as the electromagnetic enhancement factor in log scale (log|E|^4) using the origin lab software (“OCH04-015.opju”. 2. Figure 1D, 1E, 1F; Zip file containing the numerical data for Figures 1D, 1E and 1F. Figure 1D: 100 data files with the general file name: “OCH04-021_3_633nm_300lpermm_10perc_2x30s_300hole_100x_Yyy_Xxx.txt” The yy and xx are different numeric values for each file indicating the position in the 10 x 10 map. And: «OCH02-072_2_blankAu_2x30s_10perc_633nm_100x_01.txt” is the dataset of the orange dotted spectrum which was recorded on the planar Au surface. In all text files, there are two columns: The first one is the Raman shift in cm–1 and the second one the intensity in photon counts. The Raman spectroscopy data in the files starting with “OCH04-021…” were generated using the Horiba LabRAM Software and the baseline has already been subtracted using this software. The 100 spectra were plotted without further data smoothing (grey spectra) and the average spectrum (black) was generated by using the dedicated function in the Origin Lab software. The orange spectrum originates from «OCH02-072_2_blankAu_2x30s_10perc_633nm_100x_01.txt”. It was smoothed with 10 points using a Savitzky-Golay Filter in Origin Lab and the Baseline was subtracted. Figure 1E: The Box Plot was generated using the 100 grey spectra from 1D and applying a Gaussian fit to the three peaks indicated in the figure and extracting the peak positions. Using these peak position data, the box plot was generated using the Origin Lab software. Figure 1F: The contour plot was generated using the 100 grey spectra from 1D and applying a gaussian fit to the peak indicated in the figure description and extracting the peak heights. Using these peak height data, the contour plot was generated using the Origin Lab software. 3. Figure 2; Zip file containing the numerical data for Figure 2. In all text files, there are two columns: The first one is the Raman shift in cm–1 and the second one the intensity in photon counts. The spectra were smoothed with 10 points using a Savitzky-Golay Filter in Origin Lab and the Baseline was subtracted. The y intensity was normalized so that the Si peak at approx. 950 cm–1 had the same height. The Raman shift in x direction was shifted so that the Si peak at 300 cm–1 was at the same position in each spectrum. 4. Figure 3A, 3C; Zip file containing the numerical data for Figures 3A and 3C. In all text files, there are two columns: The first one is the Raman shift in cm–1 and the second one the intensity in photon counts. The spectra were smoothed with 8 points using a Savitzky-Golay Filter in Origin Lab and the Baseline was subtracted. The average of three spectra was calculated for the spectra with the same y description for the plotted spectra in 3A. Figure 3C was generated by applying a gaussian fit to the three peaks indicated in the figure in the original 12 data sets and extracting the peak heights. The average and standard deviation of the peak height data from the spectra with the same y description was then calculated to generate Figure 3C. 5. Figure 4A, 4B; Zip file containing the numerical data for Figures 4A and 4B. 4A: In all text files, there are two columns: The first one is the Raman shift in cm–1 and the second one the intensity in photon counts. The spectra were smoothed with 10 points using a Savitzky-Golay Filter in Origin Lab and the Baseline was subtracted. The y intensity was normalised so that the Si peak at approx. 950 cm–1 had the same height. The Raman shift in x direction was shifted so that the Si peak at 300 cm–1 was at the same position in each spectrum. 4B: The peak positions from Figures 2 and 4A were used to generate Figure 4B.

本数据集对应发表于《德国应用化学（Angew. Chem. Int. Ed.）》2021年第60卷第2-10页的论文《通过表面增强拉曼光谱监测自组装单层膜中的固相反应》（Monitoring Solid-Phase Reactions in Self-Assembled Monolayers by Surface-Enhanced Raman Spectroscopy），论文链接：https://onlinelibrary.wiley.com/doi/full/10.1002/anie.202102319。数据集详情如下：
1. 图1C：包含图1C数值数据的压缩包。该数据通过Lumerical软件开展光学数值模拟获得，模拟所用参数详见论文的支持信息（SI）。导出的模拟结果文件为"OCH04-015_0nm.txt"，其包含金-空气界面处x、y方向的电场强度(|E|²)分布。后续使用Origin Lab软件将该数据绘制为对数尺度下的电磁增强因子log|E|⁴，对应工程文件为"OCH04-015.opju"。
2. 图1D、1E、1F：包含图1D、1E、1F数值数据的压缩包。
图1D：共包含100个数据文件，通用文件名为"OCH04-021_3_633nm_300lpermm_10perc_2x30s_300hole_100x_Yyy_Xxx.txt"，其中yy与xx为各文件的专属数值，代表10×10映射图中的对应位置。文件"OCH02-072_2_blankAu_2x30s_10perc_633nm_100x_01.txt"为平面金表面上测得的橙色虚线光谱数据集。所有文本文件均包含两列数据：第一列为拉曼位移（单位：cm⁻¹），第二列为光子计数强度。以"OCH04-021…"开头的拉曼光谱数据由Horiba LabRAM软件生成，且该软件已完成基线扣除。100条光谱未进行额外平滑处理（灰色光谱），平均光谱（黑色）通过Origin Lab软件的专用功能生成。橙色光谱源自"OCH02-072_2_blankAu_2x30s_10perc_633nm_100x_01.txt"，已在Origin Lab中使用10点萨维茨基-戈莱滤波器（Savitzky-Golay Filter）完成平滑处理与基线扣除。
图1E：箱线图基于图1D中的100条灰色光谱生成，先对图中标注的三个峰进行高斯拟合，提取峰位数据，随后使用Origin Lab软件绘制箱线图。
图1F：等高线图基于图1D中的100条灰色光谱生成，先对图注中标注的峰进行高斯拟合，提取峰高数据，随后使用Origin Lab软件绘制等高线图。
3. 图2：包含图2数值数据的压缩包。所有文本文件均包含两列数据：第一列为拉曼位移（单位：cm⁻¹），第二列为光子计数强度。所有光谱已在Origin Lab中使用10点萨维茨基-戈莱滤波器完成平滑处理与基线扣除。将y方向强度归一化，使约950 cm⁻¹处的硅（Si）峰具有一致峰高；将x方向的拉曼位移进行平移，使每条光谱中300 cm⁻¹处的Si峰处于同一位置。
4. 图3A、3C：包含图3A、3C数值数据的压缩包。所有文本文件均包含两列数据：第一列为拉曼位移（单位：cm⁻¹），第二列为光子计数强度。所有光谱已在Origin Lab中使用8点萨维茨基-戈莱滤波器完成平滑处理与基线扣除。针对图3A中具有相同y轴标注的光谱，计算三条光谱的平均值。图3C基于原始12组数据中对应图中标注的三个峰进行高斯拟合，提取峰高数据；随后对具有相同y轴标注的光谱的峰高数据计算平均值与标准偏差，以此生成图3C。
5. 图4A、4B：包含图4A、4B数值数据的压缩包。
4A：所有文本文件均包含两列数据：第一列为拉曼位移（单位：cm⁻¹），第二列为光子计数强度。所有光谱已在Origin Lab中使用10点萨维茨基-戈莱滤波器完成平滑处理与基线扣除。将y方向强度归一化，使约950 cm⁻¹处的Si峰具有一致峰高；将x方向的拉曼位移进行平移，使每条光谱中300 cm⁻¹处的Si峰处于同一位置。
4B：图4B基于图2与图4A的峰位数据生成。