I actually asked users whether they wanted automatic update of a simulated spectrum after editing the spin system parameters. I guess the J and D coupling boxes could be combined, however. The current coupling dialogs look at the spin system definition and dynamically generate the proper number and labelling of the boxes.
If shifts and couplings were in the same dialog, the labelling and number of the coupling constant boxes would have to be updated with each edit of a shift. The parameters for simulation were split into three dialogs for one main reason: The number and labelling of the couplings depends on the definition of the spin system (including symmetry and multiplicity) in the chemical shift dialog. > "No other NMR program asks such a thing." Actually, the interactive polynomial baseline correction in UXNMR/XwinNMR requires exactly the same operation.
For baseline offset, adjust first point multiplier. For spectra withe severe baseline curvature I tend to use backwards linear prediction. SpinWorks 3 will have a cubic spline baseline correction as well as a polynomial. So few cases, in fact that I haven't been motivated to have a polynomial option that has increasing curvature at the left. I have only encountered a very few cases where I have had to reverse the spectrum, correct the baseline, and then restore the original orientation. Most NMR spectra require only very low order correction or, at least for proton spectra, have more curvature at the right end.
Regarding polynomial baseline correction: All poylnomials curve to one end or the other. I find that when people tell me what they don't like about the software that this is the most important feedback for making improvements. I am the author of the reviewed software and just want to make a few comments, describe the reasons why some things were done the way they were done the way they were, and describe where the software is headed.įirst of all, let me say that I very much appreciate the comments. I came across this blog while browsing the web.
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