KIT | KIT-Bibliothek | Impressum | Datenschutz

Chemotion ELN : an Open Source electronic lab notebook for chemists in academia

Tremouilhac, Pierre; Nguyen, An; Huang, Yu-Chieh; Kotov, Serhii; Lütjohann, Dominic Sebastian; Hübsch, Florian; Jung, Nicole; Bräse, Stefan

Abstract:
The development of an electronic lab notebook (ELN) for researchers working in the field of chemical sciences is presented. The web based application is available as an Open Source software that offers modern solutions for chemical researchers. The Chemotion ELN is equipped with the basic functionalities necessary for the acquisition and processing of chemical data, in particular the work with molecular structures and calculations based on molecular properties. The ELN supports planning, description, storage, and management for the routine work of organic chemists. It also provides tools for communicating and sharing the recorded research data among colleagues. Meeting the requirements of a state of the art research infrastructure, the ELN allows the search for molecules and reactions not only within the user’s data but also in conventional external sources as provided by SciFinder and PubChem. The presented development makes allowance for the growing dependency of scientific activity on the availability of digital information by providing Open Source instruments to record and reuse research data. The current version of the ELN has been using for over half of a year in our chemistry research group, serves as a common infrastructure for chemistry research and enables chemistry researchers to build their own databases of digital information as a prerequisite for the detailed, systematic investigation and evaluation of chemical reactions and mechanisms.

Open Access Logo


Volltext §
DOI: 10.5445/IR/1000074395
Originalveröffentlichung
DOI: 10.1186/s13321-017-0240-0
Scopus
Zitationen: 3
Web of Science
Zitationen: 2
Coverbild
Zugehörige Institution(en) am KIT Institut für Organische Chemie (IOC)
Institut für Toxikologie und Genetik (ITG)
Publikationstyp Zeitschriftenaufsatz
Jahr 2017
Sprache Englisch
Identifikator ISSN: 1758-2946
urn:nbn:de:swb:90-743959
KITopen-ID: 1000074395
HGF-Programm 47.01.01 (POF III, LK 01)
Erschienen in Journal of cheminformatics
Band 9
Heft 1
Seiten Art.Nr. 54
Bemerkung zur Veröffentlichung Gefördert durch den KIT-Publikationsfonds
Schlagworte Electronic lab notebook, Digitalization, Open Source, Ruby on Rails, Compound management
Nachgewiesen in Scopus
Web of Science
KIT – Die Forschungsuniversität in der Helmholtz-Gemeinschaft
KITopen Landing Page