Friday, July 18, 2008

Report Generator

The natural complement to the Multiplet Analyzer is a Report Generator. The former starts from the list of frequencies (the output of peak-picking) and generates a table of chemical shifts and couplings. The Report Generator starts from this table and generates a formatted list, ready to be inserted into a patent or an article; the format is compliant with the rules dictated by the patent office or by the receiving journal, etc..
It's counter-productive, for a software vendor, to explain all this details and intermediate stages. It's more impressive to state that a program can start from the FID and automatically generate the article (and maybe even sending it via email to the editor of the JOC!). If such a monolithic thing really exists, it would be a case of bad design, but the marketing appeal can't be argued.
Selling a program is easy. Convincing the customer to use it, that's difficult!

We have seen that the multiplet analyzer is limited to first-order signals. We have also examined other wonderful weapons at our disposal: the simulation of spin systems, to extract the NMR parameters from second-order multiplets, and deconvolution, to untangle overlapped signals.
A software vendor can't say: "Our research team is working hard to deploy a New Integrated Software Solution (TM) that automatically solves the most difficult cases" and in the meanwhile leave the user alone. The customer needs to publish his article right now, he can't wait for the next release of the software.
We have 3 established, long-standing and effective methods. They can be applied to different regions of the same spectrum. Let the Report Generator act as a central server, capable of accepting input by any method, even those that I am forgetting now, and of sending out the results in many different formats.

Suggested Reading:
The J Manager as a Center of Gravity.
This tutorial can be followed in practice, because it includes the same sample files that are shown into the pictures. There are also step-by-step instructions. The concept should be clear.


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