READ ME File For 'Data associated with The Kick Inside: Time-resolved mechanistic insights into the DUV-driven interconversion of pyrazole to imidazole' Dataset DOI: 10.5258/SOTON/D3646 Date that the file was created: August 2025 ------------------- GENERAL INFORMATION ------------------- ReadMe Author: Derri J. Hughes, University of Southampton Date of data collection: Data collected between September 2024. Information about geographic location of data collection: Experimmental data was collected at the Artemis facility at the Rutherford Appleton Labs, Harwell, Oxfordshire. Related projects: Leverhulme Trust - RPG-2021-257 EPSRC - EP/R010609/1, EP/X026981/1, EP/X027635/1 -------------------------- SHARING/ACCESS INFORMATION -------------------------- Licenses/restrictions placed on the data, or limitations of reuse: CC-BY 3.0 Recommended citation for the data: This dataset supports the publication: AUTHORS: Derri J. Hughes, Wei Bo Ng, Richard T. Chapman, George Healing, Michael A. Parkes, Jennifer Rigden, Oliver J. Smith, Emma Springate, James O. F. Thompson, Tiffany Walmsley, Joanne L Woodhouse, and Russell S. Minns TITLE: The Kick Inside: Time-resolved mechanistic insights into the DUV-driven interconversion of pyrazole to imidazole JOURNAL: Physical Chemistry Chemical Physics PAPER DOI IF KNOWN: 10.1039/D5CP02684A Links to other publicly accessible locations of the data: None Links/relationships to ancillary or related data sets: None -------------------- DATA & FILE OVERVIEW -------------------- This dataset contains the following files: ebe.csv - a 1D list that contains all calibrated electron binding energies in the photoelectron spectrum. 2d_data.csv - a 2D array which lists all photoelectron intensities as function of both delay time and electron binding energy. delays.csv - a 1D list that contains all delay time points the photoelectron spectra were collected at. Relationship between files, if important for context: Use of all 3 .csv files will generate the time-resolved photoelectron spectrum in the main text, and allow for data analysis. Additional related data collected that was not included in the current data package: None If data was derived from another source, list source: N/A If there are there multiple versions of the dataset, list the file updated, when and why update was made: N/A -------------------------- METHODOLOGICAL INFORMATION -------------------------- Description of methods used for collection/generation of data: See Experimental section and Electronic Supplementary Information of DOI: 10.1039/D5CP02684A. Methods for processing the data: The data is recorded and averaged every 20 pump-probe delay cycles then compounded with the previous 20 cycle average. The data presented here is the final cycle compounded with all cycles before it. Software- or Instrument-specific information needed to interpret the data, including software and hardware version numbers: Python 3.x or MATLAB Standards and calibration information, if appropriate: Electron binding energies were converted from flight times (in nanoseconds) via: E = Eprobe - 0.5*me*(d/(t-t0)) where Eprobe is the fitted probe energy in electron-volts, d is the fitted flight distance of the photoelectrons (in metres), t0 is the fitted time-zero (in nanoseconds), and t is the photoelectron flight times (in nanoseconds). Eprobe, d, and t0 are fitted using a least-sqaures fit by comparison of flight times to known photoelectron energies of pyrazole reported in: S. Cradock, R. Findlay and M. Palmer, Tetrahedron, 1973, 29, 2173–2181 (DOI: 10.1016/0040-4020(73)80161-9). Environmental/experimental conditions: Pyrazole was heated to 55 degrees Celcius and passed into an ultra-high-vaccuum chamber. Further details are given in the Experimental section of the main text. Describe any quality-assurance procedures performed on the data: Comparison with known ground state binding energies of pyrazole. People involved with sample collection, processing, analysis and/or submission: Derri J. Hughes -------------------------- DATA-SPECIFIC INFORMATION -------------------------- Number of variables: N/A Number of cases/rows: N/A Variable list, defining any abbreviations, units of measure, codes or symbols used: electron binding energies in electron-volts (ebe.csv), delay times in picoseconds (delays.csv), intensities in arbitrary units (2d_data.csv). Missing data codes: N/A Specialized formats or other abbreviations used: .csv - comma seperated variables.