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

# 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 doi.org/10.1002/pol.20230220 - Raw ATR-FTIR data - DS data from IR integration, 1H NMR, 31P NMR methods - `Wolfs.B`: DOI doi.org/10.1039/D1GC01508G - Raw ATR-FTIR data - DS data from 1H NMR, 31P NMR methods - `Sehn.A`, `Sehn.B`, `Sehn.C`: DOI 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 doi.org/10.1002/pol.20230220 ##

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