Alternate identifier:
-
Related identifier:
-
Creator/Author:
Jung, Nicole https://orcid.org/0000-0001-9513-2468 [Jung, Nicole]

Tremouilhac, Pierre https://orcid.org/0000-0002-0487-3947 [Tremouilhac, Pierre]

Punjabi, Dev https://orcid.org/0009-0008-1847-2563 [Punjabi, Dev]

Huang, Pei-Chi https://orcid.org/0000-0002-9976-4507 [Huang, Pei-Chi]
Contributors:
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Title:
Chemotion Repository - Data collection: FT-IR spectroscopy data (Chemotion IR)
Additional titles:
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Description:
(Table Of Contents) This dataset comprises experimental data obtained from the characterization of chemical compounds synthesized across various chemical laboratories. The data was published in the Chemotion repository which primarily serves to validate findings in scientific publications, in compliance with diverse funding agencies and publisher recommendations. At the time of export, a majority of the data originated from the chemical laboratories at the Karlsruhe Institute of Technology, with a smaller portion contributed by other research institutes in Germany.
(Technical Info) The provided zip folder includes 4183 *.jdx files and one metadata file "meta_data.json" with metadata describing all the files
(Technical Info) The metadata file "meta_data.json" contains the following metadata per dataset: sample_id, cano_smiles, kind, analysis_id, authors, affiliations, content, datasets, filename, identifier and instrument.
(Other) The collection was gained from contributions of the following scientists: Aleksandra Vidyakina, Alex Braun, Alexander B. Braun, Alina Hermann, Andreas Link, André Jung, Changming Hu, Chloé Liagre, Christian Conrads, Christoph Schissler, Christoph Zippel, Claudine Herlan, Cornelia Mattern, Daniel Knoll, Fabian Hundemer, Florian Mohr, Franziska Spruner von Mertz, Georg Manolikakes, Helena Šimek, Ilga Kristine Krimmelbein, Irina Protasova, Isabelle Wessely, Janina Beck, Jasmin Busch, Joana Krämer, Joshua Heck, Julian Brückel, Jérôme Klein, Konstantin Kröckert, Ksenia Kutonova, Laura Holzhauer, Lisa Schmidt, Lukas Langer, Maria Marques, Mareen Stahlberger, Melanie Paul, Michael Konstantinos Bogdos, Nicolai Rosenbaum, Nicolai Wippert, Nicole Jung, Niklas Krappel, Nilima Manoj Kumar, Patrick Hodapp, Rachel Janßen, Regina Schmidt, Robin Bär, Simon Oßwald, Simone Gräßle, Stefan Marschner, Steffen Otterbach, Susanne Kirchner, Sylvain Grosjean, Sylvia Vanderheiden-Schroen, Thomas Hurrle, Till Opatz, Timo Sehn, Toni Ditfe, Ulrich Herber, Vanessa Koch, Victor Larignon, Xujun Qiu, Yannick Matt, Yichuan Wang, Yu-Chieh Huang, Zhen Zhang
Keywords:
Organic Chemistry
JCAMP-DX
Cheminformatics
Machine learning
Functional groups
IR spectroscopy
Related information:
-
Language:
-
Publishers:
Karlsruhe Institute of Technology
Production year:
Subject areas:
Chemistry
Computer Science
Resource type:
(Dataset) Infrared Spectroscopy dataset of organic molecules
Data source:
(Other) Chemotion Repository
Software used:
Resource production
Software:
Chemotion Repository - 1.7
Alternative software:
-
Software used:
Resource viewing
Software:
ChemSpectra - 0.12
Alternative software:
-
Data processing:
-
Publication year:
Rights holders:
Aleksandra Vidyakina, Alex Braun, Alexander B. Braun, Alina Hermann, Andreas Link, André Jung, Changming Hu, Chloé Liagre, Christian Conrads, Christoph Schissler, Christoph Zippel, Claudine Herlan, Cornelia Mattern, Daniel Knoll, Fabian Hundemer, Florian Mohr, Franziska Spruner von Mertz, Georg Manolikakes, Helena Šimek, Ilga Kristine Krimmelbein, Irina Protasova, Isabelle Wessely, Janina Beck, Jasmin Busch, Joana Krämer, Joshua Heck, Julian Brückel, Jérôme Klein, Konstantin Kröckert, Ksenia Kutonova, Laura Holzhauer, Lisa Schmidt, Lukas Langer, Maria Marques, Mareen Stahlberger, Melanie Paul, Michael Konstantinos Bogdos, Nicolai Rosenbaum, Nicolai Wippert, Nicole Jung, Niklas Krappel, Nilima Manoj Kumar, Patrick Hodapp, Rachel Janßen, Regina Schmidt, Robin Bär, Simon Oßwald, Simone Gräßle, Stefan Marschner, Steffen Otterbach, Susanne Kirchner, Sylvain Grosjean, Sylvia Vanderheiden-Schroen, Thomas Hurrle, Till Opatz, Timo Sehn, Toni Ditfe, Ulrich Herber, Vanessa Koch, Victor Larignon, Xujun Qiu, Yannick Matt, Yichuan Wang, Yu-Chieh Huang, Zhen Zhang
Funding:
-
Name Storage Metadata Upload Action

Number of views in the previous six months.

Dataset page views

130


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0


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Period Landing page accessed Dataset downloaded
May 2024 21 0
Apr 2024 64 0
Mar 2024 45 0
Feb 2024 0 0
Jan 2024 0 0
Dec 2023 0 0
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Total 130 0
Status:
Published
Uploaded by:
devpunjabi
Created on:
Archiving date:
2024-03-22
Archive size:
47.5 MB
Archive creator:
4ec1dc4999facd5756ede6023e5c0564
Archive checksum:
863de7a373751f1ddab9250ea59e404e (MD5)
Embargo end date:
-