###qNMRutility:
This program is intended to help with the quantification of NMR signals 
(both in liquid and solid state) relative to an internal reference and 
to help provide reasonable error estimates.

###Some notes about its usage
Minimum of information the user needs to provide:
-mass of reference sample and the to-be-analyzed sample
-sum formula of the reference sample
-number of formula units the reference peak(s) correspond to
-peak areas (obtained for example by integration or deconvolution)
Reliable quantification of NMR signals only works with spectra with good 
signal to noise ratio which have been obtained from a mixture of the 
reference sample and the to-be-analyzed sample. If you can obtain 
spectra without spinning sidebands you may apply a correction for the 
resonance offset which is calculated from analytical formulas. Signal 
phase errors can introduce a significant amount of uncertainty. An 
estimate for the standard deviation of the signal phase (related to 
"phasing" a spectrum in zeroth order) may be obtained by phasing your 
spectrum manually several times and taking the standard deviation. The 
presented estimate for the ratio error is based on an analysis for pure 
Lorentzian lineshapes and error propagation. For 1H-MAS-NMR we got the 
best results by a combination of spin-echo, intensity back prediction to 
zero tau delays and automatic phasing. Check out the reference given 
below for further details. Backprediction is implemented in this tool as 
well. The results are calculated once the button "calculate" is pressed 
and are documented in the file "analysis.txt"

###reference
Y.S. Avadhut, D. Schneider, J. Schmedt auf der Guenne, J. Magn. Reson. 2009 
http://dx.doi.org/10.1016/j.jmr.2009.07.019
If you like it, we would appreciate citations of the following paper.

###final note
Mental support in form of gummy bears and friendly emails is always 
welcome.

###copyright (C) 2009 
Joern Schmedt auf der Guenne

###license
This program is free software; you can redistribute it and/or modify it 
under the terms of the GNU General Public License as published by the 
Free Software Foundation; either version 3 of the License, or (at your 
option) any later version. This program is distributed in the hope that 
it will be useful, but WITHOUT ANY WARRANTY; without even the implied 
warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 
GNU General Public License for more details. You should have received a 
copy of the GNU General Public License along with this program; if not, 
see <http://www.gnu.org/licenses/>.
