# Automation-and-validation-of-an-NMR-spectroscopy-based-drug-discovery-assay

This repository contains the code used to run the analysis of NMR permeation workflow, in the paper *Automation and validation of an NMR spectroscopy-based drug discovery assay*. As well as manual analysis files, raw data, AnIML summary files and figure generation scripts

## Contents

- **manual_analysis_files**: contains manually phased spectra files used across all Routes within the paper

- **processing_code**: contains the code used for Auto factor calculation within the automated processing workflow. `NMR_permeation_processing`class reads AnIML xml files containing spectra data as well as PPM ranges. It outputs PF and MF as AnIML and csv files. 

- **raw_data_and_AnIML_files**: contains raw spectra and AnIML files used in the paper

- **results_files**: shows the results files as generated by the workflow for the paper

- **validation_figures_code**: code and spreadsheets used to summarise this works manual processing

## Comments

This code will need modified for use outside of Splashlake.