A Picture from Kevin Theisen

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Open Source NMR freeware

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In the last few days I have been giving the impression that line-fitting is much more time-consuming, difficult and error-prone than integration. It's true, not because line-fitting is more complicated, but because integration is simpler. There are also notable exceptions. The last tutorial published on www.inmr.net illustrates the case. Here is the spectrum to "integrate": It's the kinetic study of a chemical reaction. Not only the concentrations change, but also the frequencies. That's not at all a problem. If you give a look at the article, you see that it's possible to measure the concentrations of all the diagnostic peaks in all the spectra with a single operations. In other words the whole job, including the formatted table of the estimated areas, can be done by the computer in automatic fashion. In this case, they exploit that fact that line-fitting not only gives the intenisities, but the frequencies too. In this way it's easy for the computer to ...
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I have a challenge for you. It's a puzzle that I can't find the solution to. Before your challenge, I need to finish the story of my challenge (I already told the beginning and the middle part: see previous posts). To tell my story, however, I need to explain my language first. When I asked for help, on September 9, nobody understood what I really needed, because we speak different languages. While I look at the mathematical description of NMR processing, you think at the software command that performs it. This time I will try to be the clearest I can. The world of NMR is complicated because every program stores data in a different way. There is the sequential storage and the storage in blocks, the little endian and the big endian, the interleaved and the non-interleaved. Add to this that the spectrometer is free, when writing the data on disc, to change the sign to a part of the points. When acquiring a multidimensional spectrum, which is made of many FIDs, it is also free to ...
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