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Does anyone know the way to create a full ser file from Bruker NUS processed data? I want to do this so that others (without NUS) can reprocess the data if they need to. |
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Hi John, As PQdotL says, you can use inverse FT etc. , but the resulting serial file will have window functions already applied - so to reprocess you would use WDW=no in both dimensions. I'm not sure what benefit this gives you - what reprocessing do you want to do if not adjusting window functions or doing something different with the NUS processing? The issue of smaller data size does not apply, because the reconstructed data would anyway be the same order of magnitude as the processed spectrum. If you just want to phase, then you need to do "xht2" to regenerate the imaginary part in F2 - this can be done as part of automation. However note that you will get better processing result if the phase is set correctly in the first place, before ft/reconstruction, than if you have to phase the data afterwards. So for standard processing I just replace the XFB lines in proc_2dinv with XFB XH2T (you can get around one FT step by writing out the data that it uses for finding suitable rows for phasing to a dummy expno (it does magnitude calc on that data so would have to XBF again otherwise, to get the phase sensitive rows for the phase correction step). This takes a while but guarantees good results, I think. If you really want to go down the inverse FT route, then the sequence of commands you need (starting from processed data) in an AU program is: XHT2 XIF1 XIF2 GENSER(expno) (you don't need the XHT2 if you've already done this in order to make the data phaseable). How does that sound? |
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If you have a 2D spectrum, you can use "xif2" "xif2" and "genser" (see also the TopSpin help for these functions for other options). I think that it is a real mess beacause you have to take care of the pre-FT (or pre-whatever numerical calculation is done to obtain the spectra from NUS acquired data) processing such as zero filling, linear prediction, window multiplication, etc. I would be courious to know if you manage to get something useful. |
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Hello, you can acquire via TopSpin a non uniform sampled data set as ser file. This is the simple way, now you start the hard way, ... if you want to process these data, now you have to subscribe and buy a NUS processing license. Or you use MestreNOVA 9.01 or better 9.1. This can process the data also. Sorry for this answer - Uli NUS is a new and "special feature"! This needs a special NUS step before the double FT step! During this step the missing data are calculated and generated via a special Algorithm. Then you can save the whole data set once more and you can use it hopefully without NUS processing any more. - Ulrich Haunz (Nov 14 '14 at 03:31) |
