Macs in Chemistry

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The latest issue of Journal of Cheminformatics has a paper that might be of interest to a variety of people involved in spectroscopy or data visualsation. SpeckTackle: JavaScript charts for spectroscopy.

We present SpeckTackle, a custom-tailored JavaScript charting library for spectroscopy in life sciences. SpeckTackle is cross-browser compatible and easy to integrate into existing resources, as we demonstrate for the MetaboLights database. Its default chart types cover common visualisation tasks following the de facto ‘look and feel’ standards for spectra visualisation.

SpeckTackle is an open-source JavaScript library to create custom-tailored charts for spectroscopy in life sciences. Implemented charts exist for mass spectrometry, one- and two-dimensional NMR, UV/VIS, IR, and general continuous data use cases such as chromatograms.

The authors kindly supply a demo web page demonstrating different chart types and functions of the SpeckTackle library. Example data is embedded in the web page (800 kb file size). Click on the buttons at the top of the page to see the data displayed. For the Chromatogram, Difference Chart and Spectral Match click the button then the Add Data button.

Highlighting a section of the spectra expands the view and mouseover on the 2D NMR spectra provides a tooltip giving chemical shifts

I've added this to the spectroscopy resources page

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