An automated platform for tailored late-stage halogenation of pharmaceuticals

This repository contains data accompanying the publication An automated platform for tailored late-stage halogenation of pharmaceuticals Isolated compound characterisation data contains the NMR, FTIR, and HRMS data for all isolated compounds reported in the accompanying publication. The directory is seperated by compound, then by data type (FTIR, HRMS, NMR). FTIR data is included as .pdf files containing the labelled spectra. HRMS data is included as a raw .d file, which can be annalysed using MassHunter. All NMR compound data is seperated by solvent type (if recorded in multiple solvents), then experiment type, and is included as raw data folders. High-throughput NMR data contains all NMR spectra used to optimise the halogenations of the investigated scope of pharmaceuticals. Integration data includes .csv files of all integrals used in high-throughput yield calculations, calculated from the processed crude NMR spectra. Each .csv file is assocaited with a particular substrate and halogenation. The directory 1H crude spectra contains all raw NMR data, in the form of raw data folders. These are seperated by substrate, then by optimisation stage, then by halogenating reagent, then TFA equivalent. Starting material 1H NMR spectra, as well as raw data of crude reaction mixtures not used in final condition determination, are also included.