Spectroscopy

spectroscopy
In addition to creating beautiful graphics for structures, ChemDoodle will also help you to edit and create graphics for spectra.

The one application for all chemical graphics

No need to spend money on several software packages for structures and spectra. ChemDoodle does it all in one complete package. And because of this, it is even easier to create complex graphics containing both structures and spectra.

JCAMP-DX Format

ChemDoodle reads mass spectrometry, nuclear magnetic resonance spectroscopy, infrared spectroscopy and other spectra from JCAMP-DX files. Multiple spectra are also recognized from the advanced JCAMP NTUPLES specification.

Edit your Spectra

Completely edit the domain and range perspectives for your spectra. Include integration lines and grids. Format titles and then add annotations with the shape tools within ChemDoodle.

Simulate Nuclear Magnetic Resonance (NMR)

ChemDoodle can simulate both 1H and 13C NMR spectroscopy. The NMR widget will also provide you with structure-spectrum correlations and with further details into the simulation. You can completely customize the settings for the simulations.

Simulate Mass Spectrum Isotopic Distributions

ChemDoodle will calculate mass spectrum isotopic distributions immediately for you, providing incredible convenience when analyzing mass spectra.

Mass Fragmentation Tools

Use simple tools to quickly split bonds and calculate molecular masses for the fragments.

Combine Spectra and Structures

Because ChemDoodle is an editor for both structures and spectra, you only need the one program to create complete figures requiring both. You no longer need to buy two applications and deal with their compatibilities.