[Question from NMRWiki Q&A forum] Problem reading and transforming vendor data using C++/Qt

[nmrlearner]

Problem reading and transforming vendor data using C++/Qt

Hi,

I am a German chemistry Bachelor student (beginning my Master studies in October) and as a spare-time hobby I would like to write an NMR processing program. I would like to release it as free open source software (GPL) written in C++ with a Qt frontend, so that it is platform independent.

As a starting point for writing the libraries to read and transform the vendor data (currently only Bruker) I used the SpinWorks libraries released by Dr Marat (many thanks to him):

ftp://davinci.chem.umanitoba.ca/pub/...ource_library/

I ported and modified this code to C++/Qt. Reading and transforming Bruker data works so far, but unfortunately the produced spectra suffer from severe distortions (extreme "noise"). I uploaded a graph of the data output that I plotted using Origin:

http://img704.imageshack.us/img704/7567/distorted.jpg

Here is a screenshot of the spectrum processed with SpinWorks (how it should look like):

http://img23.imageshack.us/img23/1623/okayv.png

I've been looking through the code for days now but I just can't find my mistake. I also uploaded the code:

http://www.mediafire.com/?04p45dapivvwggf

All files for compiling the program are included. It runs on the console and is not very user friendly because I first wanted to "prove" that it can produce a useful spectrum before I go on coding any further. The path to the acqus and fid files are hard coded in the main.cpp, but I commented the code as best as I could so it should be easy to make it run. The sample data I used for the above pictures are also included (acqus and fid).

I would be very happy if someone could tell what my mistake is. Maybe the experts already see it by just looking at the spectrum. If you have any question concerning the code or the compilation, feel free to ask.

Since I really don't know how to go on, I'm desperate for any help.

Thank you very much in advance.



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