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<font face="serif">Gentlemen -- in class today Bryan asked me to
check on my peak tops because they were an order or magnitude
higher than the ones you were getting. He is correct -- when I
added the code to display the peak tops I copied a line in my code
that included a Fortran edit descriptor "multiplier" that has to
be there for the items displayed in scientific notation to show up
properly - but it was not needed for the things shown in in
floating format.<br>
<br>
So for comparison all of my numbers in the "Top" column shown on
the handout should be divided by 10. <br>
<br>
Also, regarding the "extra peak" that some of you are finding, I
think it is related to when and how you are filtering. I
replotted my filtered peaks and the baseline. They are shown
below.<br>
<br>
<img alt="nmr" src="cid:part1.03070605.09060105@mercer.edu"
height="480" width="640"><br>
<br>
In my results the peak at -3.6 is getting picked up as one big
peak. Based on the plot, this makes sense because the minimum
between the two peaks on the left is above the baseline. If for
any reason your filtering pulls that minimum down below the
baseline then you should get another peak.<br>
<br>
If you are curious, my order of operations is...<br>
<br>
</font>
<ol>
<li><font face="serif">Fix TMS location</font></li>
<li><font face="serif">Adjust the baseline</font></li>
<li><font face="serif">Filter</font></li>
<li><font face="serif">Fit the spline</font></li>
<li><font face="serif">Find the peaks</font></li>
<li><font face="serif">Locate peak max values</font></li>
<li><font face="serif">Integrate peaks</font></li>
<li><font face="serif">Calculate hydrogens</font></li>
</ol>
<p><br>
</p>
<font face="serif">If you are curious about your own code then I
really encourage you to plot things in gnuplot. You can create a
datafile for checking your baseline. If the baseling were 1400
then I would create a datafile with two points.<br>
<br>
-5 1400<br>
0 1400<br>
<br>
If you plot this with your spectrum then you should see where your
peaks are getting selected. In the file above, which was after
fixing the baseline and filtering, I set my file up as....<br>
<br>
-5 0<br>
0 0<br>
<br>
<br>
</font>
<pre class="moz-signature" cols="72">
--
Andrew J. Pounds, Ph.D. (<a class="moz-txt-link-abbreviated" href="mailto:pounds_aj@mercer.edu">pounds_aj@mercer.edu</a>)
Professor of Chemistry and Computer Science
Mercer University, Macon, GA 31207 (478) 301-5627
<a class="moz-txt-link-freetext" href="http://faculty.mercer.edu/pounds_aj">http://faculty.mercer.edu/pounds_aj</a>
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