We certainly have been busy with ChemDoodle 3 development as its release approaches. One major new capability of ChemDoodle 3 is the inclusion of spectroscopic content. The JCAMP specification has been implemented so Mass Spectrometry, Infrared Spectroscopy and Nuclear Magnetic Resonance Spectroscopy output can be loaded and manipulated. Additionally, of the new widgets added, one is a NMR simulator for quick assessment of 1H and 13C spectra. All variables can be customized, including radio frequency, temperature, and solvent. The interface is intuitive and the output is interactive. The features are pretty standard for ChemDoodle 3, allowing you to change the view, colors and axes. Many more functions will be implemented in the next year for complete spectral manipulation, rivaling other spectroscopic editors.
The following are a few preview images generated from the development copy of ChemDoodle 3. The first three images are of spectra loaded into ChemDoodle from JCAMP files and customized. The remaining images show off the new NMR simulation widget.
The following images describe the NMR simulation widget to be included in ChemDoodle 3. The simulations are based on empirical algorithms, with a database of incremental constants compiled from publications and some unpublished work (ChemDoodle 3 contains a full reference list). To use the widget, just draw a structure on the main Doodle Board and then drag it onto the widget or its button. The 1H and 13C NMR spectra are instantly generated and displayed.
The spectra are completely interactive. You can easily change the view of the spectrum by clicking and dragging to zoom in on the x-axis. Double clicking on the spectrum will revert it to the full view. Scrolling will change the scale of the y-axis. Also notice that peaks and nuclei are hoverable. Hovering over a peak will highlight the corresponding nuclei and vice versa. The chemical shift of the nuclei are displayed above the structure.
Clicking on the highlighted peak or nuclei will display further data from the simulation, including the shift prediction and j-constant predictions. Use this to gain further information about multiplets.
Additionally, all variables can be customized. The radio frequency can be set and roof effects may be simulated. You can choose whether or not to display TMS or solvent peaks. You may choose the solvent. Splitting is fully calculated with the appropriate spin of the nuclei (Deuterium has a spin of 1 and you will see this splitting correctly in the solvent peaks). A gaussian or lorentzian lineshape may be chosen, and the linewidth can be set. You can adjust these parameters to match an experimental spectrum and then display them side by side in a ChemDoodle Document.
All together, ChemDoodle 3 provides a huge number of additions that will satisfy everyone. As for spectral manipulation and NMR simulation, these features have now become an intergral part of the ChemDoodle package. While beautifully simplistic at first, these features will grow to rival any competing program as development progresses. Stay tuned to learn more about the features in ChemDoodle 3 as the release nears. We are sure you will be impressed!