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<div class="moz-cite-prefix">Here is my recommended method of
solution...</div>
<div class="moz-cite-prefix">
<ul>
<li>Read nmr.in which will include the data file name (which
could be nmr.dat)</li>
<li>Read the data file </li>
<li>Make sure the data is ordered properly</li>
<li>Based on your baseline, find the TMS peak and adjust the
position of the x-elements so TMS is at zero.</li>
<li>Filter your data</li>
<li>Fit the spline to your filtered data -- its your choice on
if you want alter the data based on the baseline or just build
the baseline shift into the next step</li>
<li>Find the locations of the peaks using spline and bisection</li>
<li>Find the tops of the peaks based on the maximum data point
value between the peak beginning and the peak ending (you do
not have to use your spline for this)</li>
<li>Integrate the peaks based on the locations found in the
previous step</li>
<li>Calculate the hydrogen ratios</li>
<li>Produce the properly formatted output</li>
</ul>
</div>
<div class="moz-cite-prefix">I thought I mentioned this in class,
but in the original sample output I posted, I had requested, at
that time, that the maximum of the peaks be the peak position.
Those students in that class had differentiate the spline to to
find the location of the peak maximums and use that for the
center. I AM NOT ASKING YOU TO DO THAT. Simply printing out the
position based on (xa+xb)/2 should be sufficient.</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">The assumptions about the testdata are
that is will be similar to what I have given you but that you may
have to order it correctly. Also, it could contain up to 8192
points.</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">The file containing the actual data
points will have a .dat extension. In the example output on page
4 of the project description there is reference to a file name
nmr.dat -- that would a file containing the actual points to be
analyzed. The input file of options for your program will always
be called nmr.in.</div>
<div class="moz-cite-prefix">There should be NO PROMPTING -- your
program should read nmr.in, and process based on the options
chosen in nmr.in. Please make sure that you follow the example
on page 2 for your input regarding the type of filter, filter
size, passed, integration technique, etc.</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">There is no guarantee that you will
find peaks. If you find no peaks then there should be no peaks
shown in your table.</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 10/30/25 09:31, wrote:<br>
</div>
<blockquote type="cite"
cite="mid:267e80635b0542fcb429f7aba6cdf0b6@MW6PR01MB8580.prod.exchangelabs.com">
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Dear Dr. Pounds,</div>
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<br>
</div>
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I have a couple of additional questions regarding the project as
I am finishing up.</div>
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<li
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role="presentation" class="elementToProof">
Should I filter my data before I shift it vertically by the
baseline or after? I feel like this is a simple math formula
problem but I am a little stuck.</div>
</li>
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<li
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My current process ( if it helps answer the question )</div>
</li>
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<li
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<div
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role="presentation">
Sort data by X ascending</div>
</li>
<li
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Horizontally shift the data for the peak</div>
</li>
<li
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<div
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role="presentation">
Filter data</div>
</li>
<li
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role="presentation">
Vertically adjust data for baseline</div>
</li>
<li
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<div
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role="presentation" class="elementToProof">
Create the spline function</div>
</li>
<li
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<div
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role="presentation">
Get bounds for my integrals (using the spline function)</div>
</li>
<li
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role="presentation" class="elementToProof">
Integrate (using the spline function)</div>
</li>
</ul>
</ul>
<li
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role="presentation">
Calculating the Location:</div>
</li>
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<li
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I do ( xB-xA)/2</div>
</li>
<li
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I did that and ( xB+xA)/2 on the sample output. Neither
calculated value matched the location values you had in
the sample. I believe that this is causing my top value to
be off as well</div>
</li>
</ul>
<li
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<div
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role="presentation">
What assumptions can we make about the test data that will
be used?</div>
</li>
<li
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<div
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role="presentation">
One place in the project pdf mentions the input file being
nmr.in and another <i>
nmr.dat</i>. Which is correct?</div>
</li>
<li
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role="presentation">
Can we assume that the data will cross our baseline at least
1 time?</div>
</li>
</ul>
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<br>
</div>
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Regards,</div>
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</div>
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<br>
</div>
</blockquote>
<p><br>
</p>
<div class="moz-signature">-- <br>
<b>Andrew J. Pounds, Ph.D.</b><br>
<i>Professor of Chemistry and Computer Science</i><br>
<i>Director of the Computational Science Program</i><br>
<i>Mercer University, Macon, GA, 31207 (478) 301-5627 </i></div>
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