ChemSpectra: A Web-based Spectra Editor for Analytical data
Abstract ChemSpectra, a web-based software to visualize and analyze spectroscopic data, integrating solutions for IR (infrared spectroscopy), MS (mass spectrometry), and one dimensional 1H and 13C NMR (proton and carbon nuclear magnetic resonance) spectroscopy, is described. ChemSpectra serves as work instrument for the analysis of the most often used types of one dimensional spectroscopic data in synthetic (organic) chemistry research. The software is able to deal with the open file formats JCAMP-DX (IR, MS, NMR) and mzML (MS), allowing the further extension to other formats as exemplarily shown for 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, which was shown for the Chemotion electronic lab notebook (ELN) and Chemotion repository, demonstrating the implementation to a digital work environment that offers additional functionality and sustainable research data management options. ChemSpectra supports different functions for the work with spectroscopic data such as zoom functions, peak picking and the automatic peak detection according to a default or manually defined threshold. NMR specific functions include the definition of a reference signal, the integration of signals, coupling constant calculation and multiplicity assignment. Embedded to a web application such as an ELN or a repository, the editor additionally allows the association to a sample and a file management. 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. To maximize the benefit of the spectra editor for e.g. ELN users, an automated procedure for the transfer of the detected or manually chosen signals to the ELN was implemented. ChemSpectra is released under the AGPL license to encourage its re-use and further developments by the community.