Degree of substitution of cellulose acetate and other esters: raw atr-ftir spectra and ds data obtained from ir integration, 1h nmr and 31p nmr

TechnicalRemarks: # Degree of substitution of cellulose acetate and other esters: Raw ATR-FTIR spectra and DS data obtained from IR integration, 1H NMR and 31P NMR

Authors

Frank Rhein, Timo Sehn, Michael A.R. Meier

About

This repository contains the raw data used in "Efficient and accurate determination of the degree of substitution of cellulose acetate using ATR-FTIR spectrosopy and machine learning". For detailed information please refer to the original publication upon acceptance.

Datasets

The following data sets are compiled in this repository and published together with raw ATR-FTIR spectra: - Wolfs.A: DOI https://doi.org/10.1002/pol.20230220 - Raw ATR-FTIR data - DS data from IR integration, 1H NMR, 31P NMR methods - Wolfs.B: DOI https://doi.org/10.1039/D1GC01508G - Raw ATR-FTIR data - DS data from 1H NMR, 31P NMR methods - Sehn.A, Sehn.B, Sehn.C: DOI https://doi.org/10.1021/acs.biomac.3c00762 - Raw ATR-FTIR data - DS data from 1H NMR method

An overview is given in data_overview.xlsx.

Structure

Raw ATR-FTIR data is contained in the IR_data_.. folders, while DS values from different methods are found in the respective .txt files.

Note: IR_DS refers to the integration based method reported in https://doi.org/10.1002/pol.20230220

Methods

For more information on data generation and analytical setups please refer to the original publications referenced above. DS data based on 1H NMR data is obtained according to the newly reported evaluation routine.

Evaluation Scripts

The Python scripts for data analysis are available on Github under https://github.com/pdhs-group/DS_IR_ML