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 Fitting Gaussian multiple peaks
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ordinary_girl83

United Kingdom
1 Posts

Posted - 01/20/2010 :  11:51:59 AM  Show Profile  Edit Topic  Reply with Quote  View user's IP address  Delete Topic
Origin Ver. and Service Release (Select Help-->About Origin):
Operating System:

Hi All

I try to fit the graph (as attached)by using 'Fit Multi-peaks' (Origin Pro 8). I just wondering, is it possible to improve the shape of the fitted curves (green line) to the shape that I draw (red line+symbol). I also try to fit it use Origin 6. I couldn't get the shape that I want, even after change the parameters. I really appreciate for your kind reply.
I paste the data in case anybody want to try to fit it.



1091.178 1489
1091.687 1394
1092.196 1466
1092.704 1369
1093.213 1490
1093.721 1397
1094.23 1505
1094.738 1390
1095.247 1493
1095.755 1397
1096.264 1525
1096.772 1420
1097.28 1564
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1098.805 1464
1099.313 1567
1099.821 1494
1100.329 1617
1100.837 1518
1101.345 1655
1101.853 1555
1102.361 1644
1102.869 1582
1103.377 1674
1103.885 1591
1104.392 1710
1104.9 1589
1105.408 1726
1105.916 1655
1106.423 1769
1106.931 1707
1107.438 1778
1107.946 1711
1108.453 1821
1108.961 1727
1109.468 1857
1109.976 1707
1110.483 1858
1110.99 1794
1111.498 1910
1112.005 1844
1112.512 1975
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1113.527 1991
1114.034 1937
1114.541 2040
1115.048 1973
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1116.062 1988
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1126.194 2538
1126.7 2633
1127.206 2590
1127.713 2717
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1264.086 13141
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1266.569 12588
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1268.554 12310
1269.05 12328
1269.546 12163
1270.043 12193
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1271.035 12012
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1272.027 11850
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1274.011 11482
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1301.232 6684
1301.726 6621
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1305.182 6029
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1306.169 5907
1306.663 5818
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1312.09 5062
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1318.991 4089
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1320.469 3862
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1321.454 3778
1321.947 3725
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1323.424 3576
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1324.901 3420
1325.393 3335
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1326.378 3248
1326.87 3229
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1328.346 3086
1328.838 3021
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1330.314 2866
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1331.298 2805
1331.789 2751
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1333.264 2618
1333.756 2581
1334.248 2549
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1335.231 2448
1335.722 2440
1336.214 2356
1336.705 2331
1337.197 2265
1337.688 2255
1338.179 2211
1338.671 2166
1339.162 2134
1339.653 2123
1340.144 2096
1340.636 2071
1341.127 2025
1341.618 1978
1342.109 1950
1342.6 1910
1343.091 1920
1343.582 1873
1344.073 1857
1344.564 1792
1345.054 1775
1345.545 1743
1346.036 1743
1346.527 1741

easwar

USA
1964 Posts

Posted - 01/20/2010 :  12:10:00 PM  Show Profile  Edit Reply  Reply with Quote  View user's IP address  Delete Reply
Hi,

The Fit Multiple Peaks tool does a quick fit of the data and does not have options to specify bounds, constraints etc. Looks like what you want to do is specify that your centers be restricted to some specific range of x values, which is basically applying bounds on the centers while fitting. This can be done with the NLFit tool using Replicas or using the Peak Analyzer for peak fitting (available in Pro, you have Pro).

For information on fitting with replicas, see the Origin help file topic:
http://originlab.com/www/helponline/Origin/en/UserGuide/Fitting_Multiple_Peaks_with_Replicas.html
Once you set up number of replicas and function, you can go to Bounds tab and place bounds on the centers to limit them to the range you want.

For fitting with peak analyzer, you can view this video tutorial:
http://originlab.com/index.aspx?s=9&lm=395&pid=1547

Easwar
OriginLab
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Likantropo88

Spain
2 Posts

Posted - 05/16/2013 :  06:00:31 AM  Show Profile  Edit Reply  Reply with Quote  View user's IP address  Delete Reply
I have your exact same problem. How did you do it in the end? I can't manage to find the way around it and the answer from the origin staff doesn't help me at all. Is there a simple way to do it? THanks in advance!
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snowli

USA
1379 Posts

Posted - 05/16/2013 :  1:55:10 PM  Show Profile  Edit Reply  Reply with Quote  View user's IP address  Delete Reply
Here are detailed steps:
1. With the plot active, choose Analysis: Peaks and Baseline: Multiple Peak Fit... menu.
2. Choose the Peak function you want and click OK.
--> Get Points dialog opens.
3. You can double click the peak center positions in the graph to pick peaks. Double click twice will pick two peaks.
4. Click Open NLFit button in Get Points dialog.
--> NLFit dialog opens and it will allow you to do more settings.
To get fit result like yours, we need to set upper limit of the peak width
5. Go to Bounds tab.
6. Double click in the cell next to w to see <=. Then enter e.g. 50 as Upper Bounds.
7. Do the same for w_2.
8. Click Fit. The fit looks better now.
9. If you are not satistified, in graph window, you can click green lock and choose Change Parameters.
10. You can go to Parameters tab. You can fix some parameter values. And share them between different peaks.
E.g. check the Fixed checkbox for xc and xc_2. And enter the peak center you want the peaks to be.
Or you can go to Bounds tab. Set the lower and upper limit of the xc and xc_2, or Area, etc.
11. Click OK to update the fit.
12. BTW, in NLFit, you can click 1-iter to fit step by step and once you are satisfied u can click Done instead of Fit button to get wparameters you got so far.

Hope it helps. Any questions, don't hesitate to ask us.

Thanks, Snow Li
OriginLab Corp.

Edited by - snowli on 05/16/2013 2:37:35 PM
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Likantropo88

Spain
2 Posts

Posted - 05/24/2013 :  06:25:00 AM  Show Profile  Edit Reply  Reply with Quote  View user's IP address  Delete Reply
Thank you very much for your help. I will try this.
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