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<font face="serif">Good morning. I know you all are probably
working on your NMR project and need some idea if you are in the
ballpark with your answers. </font>Since a big part of this
exercise is you working through your data and trying to verify if
you are producing correct results, I am not going to, as I did last
time, provide you with a complete output file. The tendency when I
do things like that is for students to try and "hit" my results
exactly. I was fine with this in years past when everyone was
using the same language (Fortran), same numerical libraries
(LAPACK), and following the exact same method to a solution. As the
class has grown and I have allowed more diversity in programming
choices, it is a bit optimistic to think that you will "hit" my
target exactly. <br>
<br>
Don't be misled -- I am still looking for something close -- but
hitting my results to machine precision is not going to happen with
the variety of programming options we have in play on this project.
Nonetheless, here is some information that might help you.<br>
<br>
In the project document I told you to set your automatic baseline
adjustment so that you were integrating 85% of the total area
assuming that the minimum of your filtered dataset was set to zero.
With the two datasets that are out there now you will most likely
find that this 85% value results in you getting only one peak.
That's not a problem, but you should set that value somewhere in
your program that is OBVIOUS and easy to change for testing
purposes. When I grade your programs I will want to do play with
this value in your code.<br>
<br>
When I reset the integrated area percentage to 25% in my code, and
then ran the code on the smaller set of testdata with default DFT
filtering, the baseline was determined to be around 3650 and 4 peaks
were detected. Two of the peaks were small representing roughly 5%
of the total area integrated.<br>
<br>
Look forward to seeing you all in class today (with the exception of
Levi who will not be with us today).<br>
<br>
<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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