READ ME File For: Dataset supporting the University of Southampton Doctoral Thesis "Studies into the Effects of Hydrogen-Bonding on Excited State Dynamics". Dataset DOI: https://doi.org/10.5258/SOTON/D2658 Date that the file was created: 14/06/23 ------------------- GENERAL INFORMATION ------------------- ReadMe Author: Edward Plackett, University of Southampton Date of data collection: 27/9/2018- 27/9/2022 Others credited for data acquisition: Russell Minns, Rebecca Ingle, Gabiriel Karras, Igor Sazanovic, Henrgy McGee Information about geographic location of data collection: ULTRA, CLF, Rutherford Appleton laboratories, Didcot -------------------------- SHARING/ACCESS INFORMATION -------------------------- Licenses/restrictions placed on the data, or limitations of reuse: 6 month embargo then CC-BY Publisher: University of Southampton, U.K Abbreviations: AA is acetic acid -------------------- DATA & FILE OVERVIEW -------------------- The data has several zipped files containing the data used in the analysis shown in sections of the thesis and data used for generating the figures in the thesis. -ULTRA_AA_1300_0p3M.zip This zipped dataset contains the data used the analysis shown in section 4.3.1, showing the results of a time-resolved infrared measurement through a 200 nm pumped 0.3 M AA solution, probed between 1120 cm-1 and 1315 cm-1' AA_1300_0p3M_info.txt contains information about the experimental conditions (sample, solvent, how many acquisition cycles were run) AA_1300_0p3M_cycle1.csv and AA_1300_0p3M_cycle2.csv contain the pixel x intensity data at the pump-probe delays specified in the top row of the file. AA_1300_0p3M_AvDiff.csv then contains the average results of cycles 1 and 2. Pixels 1:128 correspond to detector 1 and pixels 129:256 correspond to detector 2. Conversion from pixel to wavelength (nm) can be done using the AA_1300_calibration.csv and the TRIR_calibration_reference.csv files. The TRIR_calibration_reference.csv contains the absorption spectrum of polystyrene and AA_1300_calibration.csv contains the absorption spectrum the detectors detected when passing through polystyrene. -ULTRA_AA_1700_0p125M.zip This zipped dataset contains the data used the analysis shown in section 4.3.2, showing the results of a time-resolved infrared measurement through a 200 nm pumped 0.125 M AA solution, probed between 1615 cm-1 and 1720 cm-1' AA_1700_0p125M_info.txt contains information about the experimental conditions (sample, solvent, how many acquisition cycles were run) AA_1700_0p125M_cycle1.csv contains the pixel x intensity data at the pump-probe delays specified in the top row of the file. AA_1700_0p125M_AvDiff.csv then contains the average of the cycle 1 measurements. Pixels 1:128 correspond to detector 1 and pixels 129:256 cprrespond to detector 2. -ULTRA_AA_TEAS_1M.zip Abbreviations: AA is acetic acid, TEAS is Transient Electronic Absorption Spectroscopy This zipped dataset contains the data used the analysis shown in section 4.3.3, showing the results of a time-resolved infrared measurement through a 200 nm pumped 1 M AA solution, probed between 350 nm to 700 nm' AA_TEAS_1M_info.txt contains information about the experimental conditions (sample, solvent, how many acquisition cycles were run) AA_TEAS_1M_cycle1.csv contains the pixel x intensity data at the pump-probe delays specified in the top row of the file. AA_TEAS_1M_AvDiff.csv then contains the average of the cycle 1 measurements. Due to issues with the clibration taken on the day, a rough calibration was taken after our ULTRA experimental time - the calibration formula used is: 877-(pixel_number+34)*1.3358 -ULTRA_hexane_1300.zip This zipped dataset contains the data used the analysis shown in section 4.3.1, showing the results of a time-resolved infrared measurement through a 200 nm pumped hexane AA solution, probed between 1120 cm-1 and 1315 cm-1' hexane_1300_info.txt contains information about the experimental conditions (sample, solvent, how many acquisition cycles were run) hexane_1300_cycle1.csv contains the pixel x intensity data at the pump-probe delays specified in the top row of the file. hexane_1300_AvDiff.csv then contains the average of the measurements in cycle. Pixels 1:128 correspond to detector 1 and pixels 129:256 cprrespond to detector 2. Conversion from pixel to wavelength (nm) can be done using the hexane_calibration.csv and the TRIR_calibration_reference.csv files. The TRIR_calibration_reference.csv contains the absorption spectrum of polystyrene and hexane_calibration.csv contains the absorption spectrum the detectors detected when passing through polystyrene. -ULTRA_hexane_1700.zip Abbreviations: TFA is Trifluoroacetic acid This zipped dataset contains the data used the analysis shown in section 4.3.1, showing the results of a time-resolved infrared measurement through a 200 nm pumped 0.3 M TFA solution, probed between 1130 cm-1 and 1293 cm-1' TFA_1300_0p3M_info.txt contains information about the experimental conditions (sample, solvent, how many acquisition cycles were run) TFA_1300_0p3M_cycle1.csv and TFA_1300_0p3M_cycle2.csv contain the pixel x intensity data at the pump-probe delays specified in the top row of the file. TFA_1300_0p3M_AvDiff.csv then contains the average results of cycles 1 and 2. Pixels 1:128 correspond to detector 1 and pixels 129:256 cprrespond to detector 2. Conversion from pixel to wavelength (nm) can be done using the TFA_1300_calibration.csv and the TRIR_calibration_reference.csv files. The TRIR_calibration_reference.csv contains the absorption spectrum of polystyrene and TFA_1300_calibration.csv contains the absorption spectrum the detectors detected when passing through polystyrene. -ULTRA_hexane_TEAS.zip Abbreviations: TFA is Trifluoroacetic acid, TEAS is Transient Electronic Absorption Spectroscopy This zipped dataset contains the data used the analysis shown in section 5.3.3, showing the results of a time-resolved infrared measurement through a 200 nm pumped 1 M TFA solution, probed between 350 nm to 700 nm' TFA_TEAS_1M_info.txt contains information about the experimental conditions (sample, solvent, how many acquisition cycles were run) TFA_TEAS_1M_cycle1.csv contains the pixel x intensity data at the pump-probe delays specified in the top row of the file. TFA_TEAS_1M_AvDiff.csv then contains the average of the cycle 1 measurements. Due to issues with the clibration taken on the day, a rough calibration was taken after our ULTRA experimental time - the calibration formula used is: 877-(pixel_number+34)*1.3358 -ULTRA_TFA_1300_0p3M.zip This zipped dataset contains the data used for generating figures 31 and 32, exploring the effects of spectrometer triggering methods on the stability to subsequent measurements. "Software".csv files contain 1-D 2048 x 1 (pixel x intensity) data. The number of measurements shows how many acquisitions were used in the internal averaging of the spectrometer to yield the presented intensity data. "Hardware".csv files contain n columns of 1-D 2048 x 1 (pixel x intensity) data where n represents the number of acquisitions for a given measurement. Each row gives the intensity value of a given pixel of the detector for a given measurement. Conversion from pixel to wavelength (nm) can be done using the wavelength.csv file where the wavelength (nm) for each corresponding pixel is given. - ULTRA_TFA_1700_0p125M.zip This zipped dataset contains the data used for generating figures 37 and 38, exploring the stability of the spectral profile of the probe bean when passing through the liquid sheet. "SheetStability".csv files contain 'n' 1-D 2048 x 1 (pixel x intensity) where the value of n is given in the filename. n represents the number of acquisitions for a single measurement where each column is a separate acquistion. These acquisions are avaraged to produced the data shown in figures 37 and 38. Conversion from pixel to wavelength (nm) can be done using the wavelength.csv file where the wavelength (nm) for each corresponding pixel is given. -ULTRA_TFA_TEAS_1M.zip Specialist software used: the .chk files require Gaussian to read. Abbreviations: AA is acetic acid This zipped dataset contains the data used for generating figures 59, 60, 61, 71 and 72 looking at the results of optimisation and frequency calculations performed on the acetic acid monomer and dimer. The ".chk" files show the results of energy minimisation and frequency calculations performed on Gaussian of the oligomer described in the filename. The .cub files contain a 3-D grid of points at which the electrostatic potential is calculated for the optimised structues. A guide for interpreting the .cub file can be found in this link: https://gaussian.com/cubegen/ -Southampton_Hardware_vs_software_triggering.zip Specialist software used: the .chk files require Gaussian to read. Abbreviations: TFA is trifluoroacetic acid This zipped dataset contains the data used for generating figures 59, 60, 61, 113, 114 and 115 looking at the results of optimisation and frequency calculations performed on the trifluoroacetic acid monomer and dimer. The ".chk" files show the results of energy minimisation and frequency calculations performed on Gaussian of the oligomer described in the filename. The .cub files contain a 3-D grid of points at which the electrostatic potential is calculated for the optimised structues. A guide for interpreting the .cub file can be found in this link: https://gaussian.com/cubegen/ -Southampton_Liquid_sheet_stability.zip This zipped dataset contains the data used for generating figures 37 and 38, exploring the stability of the spectral profile of the probe bean when passing through the liquid sheet. "SheetStability".csv files contain 'n' 1-D 2048 x 1 (pixel x intensity) where the value of n is given in the filename. n represents the number of acquisitions for a single measurement where each column is a separate acquistion. These acquisions are avaraged to produced the data shown in figures 37 and 38. Conversion from pixel to wavelength (nm) can be done using the wavelength.csv file where the wavelength (nm) for each corresponding pixel is given. -Southampton_R6G_cuvette.zip This zipped dataset contains the data used for generating figures 50-53, showing a time-resolved TEAS measurement through the R-6G solution contained in a cuvette' "PumpProbe".csv files contain 600 columns of 1-D 2048 x 1 (pixel x intensity) data where 600 is the number of acquisitions per measurement. Each "PumpProbe".csv file has a corresponding pump-probe delay which is given in the Delay.csv file. The first delay value shows the pump probe delay of the first measurement and this continues through to the last delay showing the pump-probe delay of the final measurement. Conversion from pixel to wavelength (nm) can be done using the wavelength.csv file where the wavelength (nm) for each corresponding pixel is given. Background and Pump only subtractions were done -> these measurements are shown in the Background.csv and Pump.csv files respectively which are also 600 columns of 2048 x 1 (pixel x intensity) data. -Southampton_R6G_liquid_sheet.zip This zipped dataset contains the data used for generating figures 55-58, showing a time-resolved TEAS measurement through the R-6G solution contained in a cuvette' "PumpProbe".csv files contain 150 columns of 1-D 2048 x 1 (pixel x intensity) data where 600 is the number of acquisitions per measurement. Each "PumpProbe".csv file has a corresponding pump-probe delay which is given in the Delay.csv file. The first delay value shows the pump probe delay of the first measurement and this continues through to the last delay showing the pump-probe delay of the final measurement. Conversion from pixel to wavelength (nm) can be done using the wavelength.csv file where the wavelength (nm) for each corresponding pixel is given. Background and Pump only subtractions were done -> these measurements are shown in the Background.csv and Pump.csv files respectively which are also 150 columns of 2048 x 1 (pixel x intensity) data. -Acetic_acid_calculations.zip Specialist software used: the .chk files require Gaussian to read. Abbreviations: AA is acetic acid This zipped dataset contains the data used for generating figures 59, 60, 61, 71 and 72 looking at the results of optimisation and frequency calculations performed on the acetic acid monomer and dimer. The ".chk" files show the results of energy minimisation and frequency calculations performed on Gaussian of the oligomer described in the filename. The .cub files contain a 3-D grid of points at which the electrostatic potential is calculated for the optimised structues. A guide for interpreting the .cub file can be found in this link: https://gaussian.com/cubegen/ -Trifluoroacetic_acid_calculations.zip Specialist software used: the .chk files require Gaussian to read. Abbreviations: TFA is trifluoroacetic acid This zipped dataset contains the data used for generating figures 59, 60, 61, 113, 114 and 115 looking at the results of optimisation and frequency calculations performed on the trifluoroacetic acid monomer and dimer. The ".chk" files show the results of energy minimisation and frequency calculations performed on Gaussian of the oligomer described in the filename. The .cub files contain a 3-D grid of points at which the electrostatic potential is calculated for the optimised structues. A guide for interpreting the .cub file can be found in this link: https://gaussian.com/cubegen/