MESTRENOVA COMPARED SPECTRA SOFTWARE
MESTRENOVA COMPARED SPECTRA LICENSE

The online and interactive visualization of spectroscopic data is crucial for modern scientific work to be able to evaluate scientific data and to analyze it.

MESTRENOVA COMPARED SPECTRA LICENSE

ChemSpectra is released under the AGPL license to encourage its re-use and further developments by the community. ELN users, an automated procedure for the transfer of the detected or manually chosen signals to the ELN was implemented. To maximize the benefit of the spectra editor for e.g. The file management supports the storage of the original spectra along with the last edited version and an automatically generated image of the spectra in png format.

Embedded into a web application such as an ELN or a repository, the editor can also be used to generate an association of spectra to a sample and a file management. NMR specific functions include the definition of a reference signal, the integration of signals, coupling constant calculation and multiplicity assignment. ChemSpectra supports different functions for working with spectroscopic data such as zoom functions, peak picking and automatic peak detection according to a default or manually defined threshold. 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. 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.

MESTRENOVA COMPARED SPECTRA SOFTWARE

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.

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. 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. ChemSpectra, a web-based software to visualize and analyze spectroscopic data, integrating solutions for infrared spectroscopy (IR), mass spectrometry (MS), and one-dimensional 1H and 13C NMR (proton and carbon nuclear magnetic resonance) spectroscopy, is described.

Mestrenova compared spectra