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1. Replication Data for: Long-Range Attraction between Graphene and Water/Oil Interfaces

   https://doi.org/10.7910/DVN/MEBRW1  

   Abeywickrama, Avishi; Adamson, Douglas H; Schniepp, Hannes C; Schniepp, Hannes C (January 2023, Harvard Dataverse)

   Atomic force microscopy (AFM) image raw data, force spectroscopy raw data, data analysis/data plotting, and force modeling. File Formats The raw files of the AFM imaging scans of the colloidal probe surface are provided in NT-MDTs proprietary .mdt file format, which can be opened using the Gwyddion software package. Gwyddion has been released under the GNU public software license GPLv3 and can be downloaded free of charge at http://gwyddion.net/. The processed image files are included in Gwyddions .gwy file format. Force spectroscopy raw files are also provided in .mdt file format, which can be opened using NT-MDTs NOVA Px software (we used 3.2.5 rev. 10881). All the force data were converted to ASCII files (*.txt) using the NOVA Px software to also provide them in human readable form with this data set. The MATLAB codes used for force curve processing and data analysis are given as *.m files and can be opened by MATLAB (https://www.mathworks.com/products/matlab) or by a text editor. The raw and processed force curve data and other values used for data processing are stored in binary form in *.mat MATLAB data files, which can be opened by MATLAB. Organized by figure, all the raw and processed force curve data are given in Excel worksheets (*.xlsx), one per probe/substrate combination. Data (Folder Structure) The data in the dataverse is best viewed in Tree mode. Codes for Force Curve Processing The three MATLAB codes used for force curve processing are contained in this folder. The text file Read me.txt provides all the instructions to process raw force data using these three MATLAB codes. Figure 3B, 3C – AFM images The raw (.mdt) and processed (.gwy) AFM images of the colloidal probe before and after coating with graphene oxide (GO) are contained in this folder. Figure 4 – Force Curve GO The raw data of the force curve shown in Figure 4 and the substrate force curve data (used to find inverse optical lever sensitivity) are given as .mdt files and were exported as ASCII files given in the same folder. The raw and processed force curve data are also given in the variables_GO_Tip 18.mat and GO_Tip 18.xlsx files. The force curve processing codes and instructions can be found in the Codes for Force Curve Processing folder, as mentioned above. Figure 5A – Force–Displacement Curves GO, rGO1, rGO10 All the raw data of the force curves (GO, rGO1, rGO10) shown in Figure 5A and the corresponding substrate force curve data (used to find inverse optical lever sensitivity) are given as .mdt files and were exported as ASCII files given in the same folder. The raw and processed force curve data are also given in *.mat and *.xlsx files. Figure 5B, 5C – Averages of Force and Displacement for Snap-On and Pull-Off Events All the raw data of the force curves (GO, rGO1, rGO10) for all the probes and corresponding substrate force curve data are given as .mdt files and were exported as ASCII files given in this folder. The raw and processed force curve data are also provided in *.mat and *.xlsx files. The snap-on force, snap-on displacement, and pull-off displacement values were obtained from each force curve and averaged as in Code_Figure5B_5C.m. The same code was used for plotting the average values. Figure 6A – Force–Distance Curves GO, rGO1, rGO10 The raw data provided in Figure 5A – Force Displacement Curves GO, rGO1, rGO10 folder were processed into force-vs-distance curves. The raw and processed force curve data are also given in *.mat and *.xlsx files. Figure 6B – Average Snap-On and Pull-Off Distances The same raw data provided in Figure 5B, 5C – Average Snap on Force, Displacement, Pull off Displacement folder were processed into force-vs-distance curves. The raw and processed force curve data of GO, rGO1, rGO10 of all the probes are also given in *.mat and *.xlsx files. The snap-on distance and pull-off distance values were obtained from each force curve and averaged as in Code_Figure6B.m. The code used for plotting is also given in the same text file. Figure 6C – Contact Angles Advancing and receding contact angles were calculated using each processed force-vs-distance curve and averaged according to the reduction time. The obtained values and the code used to plot is given in Code_Figure6C.m. Figure 9A – Force Curve Repetition The raw data of all five force curves and the substrate force curve data are given as .mdt files and were exported as ASCII files given in the same folder. The raw and processed force curve data are also given in *.mat and *.xlsx files. Figure 9B – Repulsive Force Comparison The data of the zoomed-in region of Figure 9A was plotted as Experimental curve. Initial baseline correction was done using the MATLAB code bc.m, and the procedure is given in the Read Me.txt text file. All the raw and processed data are given in rGO10_Tip19_Trial1.xlsx and variables_rGO10_Tip 19.mat files. The MATLAB code used to model other forces and plot all the curves in Figure 9B is given in Exp_vdW_EDL.m. 

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2. Replication Data for: Natural Spider Silk Nanofibrils Produced by Assembling Molecules or Disassembling Fibers

   https://doi.org/10.7910/DVN/P91YZ8  

   Perera, Dinidu; Li, Linxuan; Walsh, Chloe; Wang, Qijue; Schniepp, Hannes (January 2022, Harvard Dataverse)

   Raw data of optical microscopy, scanning electron microscopy (SEM), atomic force microscopy (AFM), and diameter measurements of the exfoliated and self-assembled nanofibrils for our manuscript. File Formats AFM raw data is provided in Gwyddion format, which can be viewed using the Gwyddion AFM viewer, which has been released under the GNU public software licence GPLv3 and can be downloaded free of charge at http://gwyddion.net/ Optical microscopy data is provided in JPEG format SEM raw data is provided in TIFF format Data analysis codes were written in MATLAB (https://www.mathworks.com/products/matlab) and stored as *.m files Data analysis results were stored as MATLAB multidimensional arrays (MATLAB “struct” data format, *.mat files) Data (Folder Structure) The data in the dataverse is best viewed in Tree mode. ReadMe.md This description in Markdown format. Figure 2 - Microscopy Raw Data Figure 2 - panel a.jpg (7.2 MB) Optical micrograph (JPEG format) Figure 2 - panel b.jpg (6.1 MB) Optical micrograph (JPEG format) Figure 2 - panel c f.tif (1.2 MB) SEM raw data (TIFF format) Figure 2 - panel d.tif (1.2 MB) SEM raw data (TIFF format) Figure 2 - panel e - Exfoliated Fibrils.gwy (32.0 MB) AFM raw data (Gwyddion format) Figure 3 - AFM Raw Data Figure 3 - Panel a - Exfoliated fibrils.gwy (81.5 MB) AFM raw data (Gwyddion format) Figure 3 - Panel c - Self-assembled fibrils.gwy (24.0 MB) AFM raw data (Gwyddion format) Figure 3 - Diameter Measurements Figure 3a and Figure 3c show the AFM images of exfoliated and self-assembled nanofibrils, respectively. However, due to the AFM tip-induced broadening of lateral dimensions of small features (such as nanofibrils), the diameters of nanofibrils are generally overestimated in AFM images. Hence, the diameters of the nanofibrils were estimated as the full width at half maximum (FWHM) value of line scans taken over nanofibrils perpendicular to their axial direction. Line profiles were taken at multiple locations using Gwyddion, and the raw data were stored in MATLAB struct files (lineProfileData_Exfoliated.mat and lineProfileData_Self-Assembled.mat). These data files can be directly imported into MATLAB and will appear as “DataExf” and “DataSA” in MATLAB workspace. For instance, “DataExf.x{i}” contains the x-axis data of i-th line profile, and “DataExf.y{i}” contains the y-axis data of i-th line profile. The MATLAB codes MainCode_Exf.m and MainCode_SA.m are used to fit Gaussian curves for each line profile and calculate the FWHM. The *.m files for functions gaussian.m and createFit.m must be in the same folder as the file for the main code. The main code generates figures for each line profile containing raw line profile, related Gaussian fit, and FWHM. These FWHM values are considered as the diameters of the fibrils and stored in variables called “Exf_Dia” and “SA_Dia”. Finally, these values are plotted in a histogram and calculate the statistics such as the mean and the standard deviation. Exfoliated createFit.m (1.1 KB) MATLAB code file (see above) gaussian.m (134 B) MATLAB code file (see above) lineProfileData_Exfoliated.mat (11.7 KB) Line profiles for exfoliated nanofibrils (MATLAB struct format) MainCode_Exf.m (1.8 KB) MATLAB code file (see above) Line profile raw data - Exfoliated Folder with all corresponding cross section raw data in ASCII format Self Assembled createFit.m (1.1 KB) MATLAB code file (see above) gaussian.m (134 B) MATLAB code file (see above) lineProfileData_Self-Assembled.mat (9.9 KB) Line profiles for self-assembled nanofibrils (MATLAB struct format) MainCode_SA.m (1.8 KB) MATLAB code file (see above) Line profile raw data - SelfAssembled Folder with all corresponding cross section raw data in ASCII format Figure 4 - AFM Raw Data Figure 4 - Panal a.gwy (73.4 MB) AFM raw data (Gwyddion format) Figure 4 - Panel e.gwy (42.0 MB) AFM raw data (Gwyddion format) 

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3. Replication Data for: The isolation and characterization of cellulose nanofibrils from the endocarp of Cocos nucifera

   https://doi.org/10.7910/dvn/cvvzke  

   Silliman, Jacob; Schniepp, Hannes C; Schniepp, Hannes C (January 2025, Harvard Dataverse)

   Raw data of optical microscopy (OM), field-emission scanning electron microscopy (FE-SEM), atomic force microscopy (AFM), X-ray diffraction (XRD), and data analysis. The data is organized by the figure numbers used in the manuscript, in the order of appearance. This organization is best seen if viewed in the "Tree" mode. File Formats * AFM raw data is provided in NT-MDT's proprietary format (MDT) as well as Gwyddion format (GWY), which can both be viewed using the Gwyddion AFM viewer, which has been released under the GNU public software license GPLv3 and can be downloaded for free at http://gwyddion.net/. * AFM line profile raw data is provided in plain text ASCII (TXT) format. * XRD raw data is provided in plain text ASCII (TXT) format. * FE-SEM raw data always has the SEM image data, provided in TIF format, along with a parameter file produced by the SEM instrument in plain text ASCII (TXT). * Optical microscopy raw data is provided in PNG format. * Data analysis results of nanofibril dimensions are provided in an Excel sheet (XLSX). Data (Folder Structure) Figure 1 * FE-SEM raw data and PNG file from optical microscopy of the coconut. Figure 2 * FE-SEM raw data of all images of the coconut. Figure 3 * MDT and GWY files of all AFM scans of the exfoliated coconut cellulose. Lengths of crystalline nanofibrils were determined manually by running a line profile longitudinally across each nanofibril and determining its end-to-end length, ignoring any bends or kinks. The results of this procedure are shown in an XLSX file (column A). Other columns of this spread sheet contain the number average (B), its standard deviation (C), the sum of lengths (D), and the length weights (E) used to calculate the length-weighted average (G). Figure 4 * MDT and GWY file of the exfoliated coconut cellulose AFM scans. TXT files from XRD and line profile of AFM image. 

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4. Replication Data for: Self-Strengthening Tape Junctions Inspired by Recluse Spider Webs

   https://doi.org/10.7910/DVN/Q7LTLW  

   Skopic, Ben H.; Koebley, Sean R.; Schniepp, Hannes C. (January 2022, Harvard Dataverse)

   The raw data for the associated manuscript is organized here into three categories: 1) relating to the measurement and analysis of the native recluse spiders loop junctions, 2) raw images found in the figures throughout the manuscript, and 3) relating to the experiments testing the effect that junction angle has on the strength of two intersecting tapes. It is recommended to browse the data files in Tree mode, which will make the files appear in folders reflecting this organization. 1) Loxosceles Loop Junction Images and Analysis The folder titled, SEM Raw Images, has all of the scanning electron microscopy (SEM) images taken of the native recluse loop junctions. Some images are close-ups of individual junctions and others take a broader perspective (macro) of many loop junctions in series. Where possible several close-up images of the individual junctions are accompanied with a macro image. These images were imported into ImageJ where the junction angle was measured. The measurements for all 41 loop junctions observed are in the folder titled, Raw Data Files in the file titled, Loxosceles Loop Junction Angle Measurements.txt. The folder titled, Raw Data Files contains, in addition to the angle measurements, the raw data for analyzing the strength of individual loop junctions. The data is in native MATLAB data format. These datasets include the complete tensile data and the cross-sectional area data for each spiders silk. The MATLAB code titled, Figure_2A_2B_code, processes the raw tensile data from the natural recluse spiders loop junctions. This data is plotted as two representative curves in Figure 2A and as a complete set as a histogram in Figure 2B. The MATLAB code titled, Figure_7_code, processes and plots the loop junction data found in, Loxosceles Loop Junction Angle Measurements.txt and executed the model of a random set of recluse loops. This code can be executed to generate Figure 7. The folder titled, Raw Data Files, must be open in MATLAB to run this code! This code uses the MATLAB function, areacalculation, to calculate the junction area for a given junction angle. 2) Raw Images This folder is organized by the respective figure in the manuscript where each image can be found. Additional metadata for each image can be found accompanying each image. 3) Tensile Data and Analysis This folder contains all of the raw tensile data for all tape-tape junction experiments conducted. All of the tensile data is in the folder titled, Raw Data Test Files. Within this folder is a .txt file for each sample tested. The file names are critical to the figure codes working properly because they contain the information for the junction angle and iterations. The file names are in the format year-month-day_trialnumber_junctionangle.txt. Also in the Raw Data Test Files folder are two functions used within some of the figure codes: fbfill and areacalculation. These functions will be used in the figure codes to properly analyze the data. To generate any figure using the MATLAB code in this folder, first open the code in MATLAB. Then within MATLAB, open the folder Raw Data Test Files. Only with this folder open in MATLAB will the code be able to find the correct raw data .txt files. The rest of the contents of this folder are MATLAB codes for specific figures in the manuscript. The only exception to this is the code titled, surfaceenergy_code, which is executed to calculate the phenomenological surface energy for the tapes used in these experiments. 

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5. Data from: Ligand-to-metal charge transfer control of ⁵¹V NMR thermal sensitivity

   https://doi.org/10.5061/dryad.3ffbg79zn  

   Zadrozny, Joseph; Crans, Debbie (January 2026, Dryad)

   Abstract: Understanding thermal sensitivity of magnetic nuclei is an important step toward noninvasive thermometers in magnetic resonance imaging applications. This data set is associated with the exploration of a specific nucleus, 51V, and its associated temperature dependent spectroscopic properties in a series of four V(V) complexes: [VO(3-OEtHshed)(tbad)] (1, tbad = 5-(adamantan-1-yl)-3-(tert-butyl)benzene-1,2-diol, 3-OEtHshed = (E)-2-ethoxy-6-(((2-((2-hydroxyethyl)amino)ethyl)imino)methyl)phenol), [VO(3-OEtHshed)(cat)] (2, cat = catechol), [VO(3-OEtHshed)(2OHP)] (3, 2OHP = 2-(hydroxymethyl)phenol) and [VO2(3-OEtHshed)] (4). These data demonstrate an increasing thermal sensitivity for the 51V nuclear magnetic resonance signal when the supporting ligand enables a low-energy ligand-to-metal-charge-transfer transition. This is the first demonstration of any sort of design strategy to increase the thermal sensitivity of the 51V nucleus. Methods: Methods for analysis are described in detail in the manuscript and accompanying supplementary information available from the Royal Society of Chemistry at: http://dx.doi.org/10.1039/D6CC02350A Citation for manuscript: A. C. Bates, J. V. Grundy, J. R. Stapf, Ö. Üngör, D. C. Crans, J. M. Zadrozny; Ligand-to-Metal Charge Transfer Control of 51V NMR Thermal Sensitivity Chemical Communications, 2026, DOI: 10.1039/D6CC02350A TechnicalInfo: # Data from: Ligand-to-metal charge transfer control of ^51^V NMR thermal sensitivity Dataset DOI: [10.5061/dryad.3ffbg79zn](https://doi.org/10.5061/dryad.3ffbg79zn) ## Description of the data and file structure All contained data are either the raw data directly from the instruments used to acquire the data, or aggregated collections of the data in a format sufficient for plotting and analysis in external programs. The data that are attached are compressed, zip folders of the raw data and other data used to make figures for the manuscript. Unzip these folders to access the raw data. All contained data are either the raw data directly from the instruments used to acquire the data, or aggregated collections of the data in a format sufficient for plotting and analysis in external programs. Most of the data was processed using Excel and MestreNova, with OriginPro allowing for final production of manuscript figures. ### Files and variables ### File: UV-Vis_Spectra.zip This compressed folder has five different files in it. The UV-Vis summary Excel file "UV-Vis summary.xlsx" contains the final tabulated electronic absorption spectroscopy data for compounds 1-4 from the main manuscript. The data is saved as an Excel file. Data are organized in columns: wavelength (nm), absorbance (A), and molar absorptivity (epsilon) for each of the complexes, respectively. An additional column that converts the wavelength to wavenumbers is provided for convenience. The main manuscript contains the plot of epsilon versus wavenumber as Figure 3. See main manuscript for measurement conditions, used instrument, and other relevant experimental points. The other four files, labeled as "compound name 0.1mM.csv" are the raw instrumental outputs saved in comma-delimited files that can be opened via any text editor and Excel. These data were all collected at 0.1 mM concentration. These .csv files have all experimental data. Briefly, the block of text under "summary" contains instrumental summary information (spectrometer, model, software version, sample name); "parameter" has explicit instrumental collection conditions, e.g., the wavelength window, the slit width, the scanning speed; and below that are the actual data in two columns, one of wavelength, and one of absorbance. ### **File: Low-field_NMR.zip** This compressed file contains two folders that constitute the worked up ("processed") and raw ("unprocessed") low-field NMR spectra. In the unprocessed data folder, there are four subfolders labeled with the compound #s from the manuscript. Dragging one of these folders into MestreNova (see NMR program details below) will immediately open the results of the experiment. There are subfolders with instrumental parameters and a .jdx file, which is a standardized spectral formula (see NMR notes below). The processed data folder contains the worked-up data for each compound. They are saved as tab-delimited .csv files, each with two columns, ppm on the left and spectral intensity on the right. These can be opened in any graphing program. The folder also contains all of them collected into a single MNova file as well, which can be opened with MestreNova.  ### **File: RT_51V_NMR_spectra.zip** This compressed data set has the room-temperature ^51^V NMR spectra for complexes 1-4, which are depicted in Figure 3 in the main manuscript. This folder contains ten different files. There are four tab-delimited .csv files, one for each complex, which are the xy coordinates for the NMR spectra as depicted in Figure 3. These data are separated into two columns, left is chemical shift in ppm and the right one is the 51V NMR signal intensity. These data can be opened with any standard text edit/spreadsheet software. There are also five folders entitled, e.g., "Compound 1 25 dC". These folders contain the raw instrumental output from the NMR for each of the four compounds, all collected at 25 degrees Celsius. These folders can be dragged, in their entirety, into the program MestreNova (see notes below) and it will give an initial process of the corresponding NMR spectrum. The final file in this folder is "All compounds in MeCN at 25dC.mnova". This is the aggregate data set from the room temperature ^51^V NMR spectra, all collected in acetonitrile (MeCN) in a format that can be opened by MestreNova by simply dragging the file into the opened program window (see notes below about MestreNova and NMR processing).  ### File: 2D_NMRs.zip This compressed folder contains all of the 2-dimensional NMR spectra used to assign structure for complexes 1-4. In this folder are four compressed folders that contain relevant NMR spectra for the labeled compound. The folder for compound 1 contains the one-dimensional proton NMR spectra, labeled as 1H and 1H D2O spike for this complex. The files including COSY and NOESY in this folder correspond to the 2D spectra depicted in the manuscript SI file. The folder for compound 2 contains the one-dimensional 1H NMR spectrum (labeled as "1H") and the two-dimensional spectra are labeled with "COSY" and "NOESY". The folder for compound 3 contains the one-dimensional proton ("1H") and COSY and NOESY spectra. Compound 4 only contains the COSY and NOESY 1H spectra. For all folders, data is supplied as folders that can be opened with MestreNova (or other appropriate NMR software, see below) or the MestreNova files themselves. ### File: VT_NMR_data.zip The compressed folder with this data contains variable-temperature NMR spectra for all complexes and tabulated variable-temperature NMR linewidths discussed in the manuscript. All temperatures are in degrees C. There are four subfolders associated with this data set, which are labeled according to the complexes (1-4) which they correspond to. Within these subfolders, there are a set of subfolders labeled with the name of the complex, e.g., "VO(3OEtHSHED)(TBAD)" for complex 1 and then a number, ranging from 25 to 50. These folders are the solution phase NMR spectra for the complexes, and the number corresponds to the temperature of the experiment. Like with other NMR spectra collected here, these folders can be dragged into the MNova (or other) software for analysis. We have also collected the worked up variable temperature data for the compound into a single MNova file in each of these folders. Finally, there is an Excel spreadsheet that collects the temperature dependence of peak positions and their linewidths. This spreadsheet can be opened in Excel or other spreadsheet software. The data are organized in this spreadsheet by compound (1 to 4, from left to right). The solvent of measurement is listed under the name of the compound. The top rows of variable temperature data contain the chemical shift information. Below that, in the data sets marked, e.g., "Peak 4 (SW)" we have the signal linewidths in Hz and then the same values in ppm even further down. There is a "Dd/DT" row which is the thermal sensitivity of the chemical shift for the variable temperature data sets and then a "Resolution" row even further down which contains values of thermal sensitivity divided by the linewidth. ## Code/software Data that is recorded as .csv, .txt, or in other common spreadsheet extensions can be opened in Excel or other standard plotting software. The majority of our NMR data were analysed and processed using [MNova](https://mestrelab.com/main-product/mnova). MestreNova (or MNova) is a common NMR-processing software. Many universities have access to it by purchasing a license, and analysis of the data can be performed simply by dragging the FID files into the program. There are alternatives for analysis, e.g. [Topspin](https://www.bruker.com/en/products-and-solutions/mr/nmr-software/topspin.html). There are also free software packages available for analysis. MNova has [NMR Lite](https://mestrelab.com/download-nmr-lite), which is a cheaper version and can be used free for an extended period. The program [NUTS](https://www.aiinmr.com/NUTS-Program-Download) is also a free software package that is available from Anasazi Instruments. In some cases, NMR spectra are saved in the .jdx file type, which can be opened with many different spectral software, including the free [jspecview](https://jspecview.sourceforge.net/). See [here](https://opg.optica.org/as/abstract.cfm?uri=as-47-8-1093) for more details. ## Access information Other publicly accessible locations of the data: * Figures and some tabulated data are available in the SI of the manuscript at DOI: 10.1039/D6CC02350A Data was derived from the following sources: * N/A 

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