Alternativer Identifier:
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Verwandter Identifier:
Ersteller/in:
Rhein, Frank https://orcid.org/0000-0002-7654-3824 [Institut für Mechanische Verfahrenstechnik und Mechanik (MVM), Karlsruher Institut für Technologie (KIT)]

Sehn, Timo [Institut für Organische Chemie (IOC), Karlsruher Institut für Technologie (KIT)]

Meier, Michael A. R. [Institut für Organische Chemie (IOC), Karlsruher Institut für Technologie (KIT)]
Beitragende:
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Titel:
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
Weitere Titel:
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Beschreibung:
(Technical Remarks) # 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
Schlagworte:
Cellulose
Acetate
Degree of Substitution
FITR
ATR-FTIR
1H NMR
31P NMR
Zugehörige Informationen:
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Sprache:
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Erstellungsjahr:
Fachgebiet:
Engineering
Objekttyp:
Dataset
Datenquelle:
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Verwendete Software:
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Datenverarbeitung:
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Erscheinungsjahr:
Rechteinhaber/in:

Sehn, Timo

Meier, Michael A. R.
Förderung:
-
Name Speichervolumen Metadaten Upload Aktion
Status:
Publiziert
Eingestellt von:
kitopen
Erstellt am:
Archivierungsdatum:
2024-07-17
Archivgröße:
1,8 MB
Archiversteller:
kitopen
Archiv-Prüfsumme:
dbad5f0a49f979d7bddd708a2683198b (MD5)
Embargo-Zeitraum:
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