Introducing the Cross Peaks Manager

In the spring of 2010 a customer said he was using iNMR for almost everything, but Sparky for assigning the peaks of 2-D correlation experiments. The main reason for using Sparky was that, once you have assigned the first spectrum, the knowledge is automatically available and visible into all the other experiments of the same sample.

He asked me if it was possible to add into iNMR at least the bare mechanism of book-keeping the list of assigned resonances, because this is all that is needed in the case of natural organic compounds. In other words, he wanted the same functionality provided by Sparky but with the easiness of use of iNMR, all into a single program. The Cross Peaks Manager was born in this way. We use to call it “CPM” for short.

Soon afterwards, other groups, who were working with proteins or with nucleic acids, asked for the inclusion of more and more functionalities into the CPM, to the point that it became the biggest module of iNMR. All the modules are embedded and free. No need to choose, download, install, order nor pay. It's all into the main program.

The CPM is a tiny horizontal window that floats over normal documents.

You create a new assignment with a click on the cross-peak. After this click, the list of known resonances appears. You can either choose among them or declare a new atom.

When the peaks have been assigned, you have ample choice of actions. For example, you can ask iNMR to fit the volumes and calculate the individual intensities of overlapping peaks. Alternatively you can measure the intensities with traditional integration. You can also measure part of the peaks by integration and the rest by fitting.

When you are not satisfied by the automatic fitting, you can do it manually.

You can use the CPM to create lists of integrals, to measure relaxation times, reaction kinetics, chemical shift perturbation, etc. or to generate the distances from NOESY cross-peaks.

Is there anything else you need to do? Just ask!