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ChemSpectra: a web-based spectra editor for analytical data

Huang, Yu-Chieh 1; Tremouilhac, Pierre 1; Nguyen, An 1; Jung, Nicole 2; Bräse, Stefan 2
1 Karlsruher Institut für Technologie (KIT)
2 Institut für Organische Chemie (IOC), Karlsruher Institut für Technologie (KIT)


ChemSpectra, a web-based software to visualize and analyze spectroscopic data, integrating solutions for infrared spectroscopy (IR), mass spectrometry (MS), and one-dimensional $^{1}$H and $^{13}$C NMR (proton and carbon nuclear magnetic resonance) spectroscopy, is described. ChemSpectra serves as web-based tool for the analysis of the most often used types of one-dimensional spectroscopic data in synthetic (organic) chemistry research. It was developed to support in particular processes for the use of open file formats which enable the work according to the FAIR data principles. The software can deal with the open file formats JCAMP-DX (IR, MS, NMR) and mzML (MS) proposing these data file types to gain interoperable data. ChemSpectra can be extended to read also other formats as exemplified by selected proprietary mass spectrometry data files of type RAW and NMR spectra files of type FID. The JavaScript-based editor can be integrated with other software, as demonstrated by integration into the Chemotion electronic lab notebook (ELN) and Chemotion repository, demonstrating the implementation into a digital work environment that offers additional functionality and sustainable research data management options. ... mehr

Verlagsausgabe §
DOI: 10.5445/IR/1000130297
Veröffentlicht am 10.03.2021
DOI: 10.1186/s13321-020-00481-0
Zitationen: 8
Zitationen: 9
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Biologische und Chemische Systeme (IBCS)
Institut für Organische Chemie (IOC)
Publikationstyp Zeitschriftenaufsatz
Publikationsdatum 10.02.2021
Sprache Englisch
Identifikator ISSN: 1758-2946
KITopen-ID: 1000130297
HGF-Programm 43.33.11 (POF IV, LK 01) Adaptive and Bioinstructive Materials Systems
Erschienen in Journal of Cheminformatics
Verlag SpringerOpen
Band 13
Heft 1
Seiten Art.-Nr. 8
Bemerkung zur Veröffentlichung Gefördert durch den KIT-Publikationsfonds
Nachgewiesen in Scopus
Web of Science
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