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 Batch Processing Chromatograms
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bakimball

USA
1 Posts

Posted - 09/01/2011 :  12:46:28 PM  Show Profile  Edit Topic  Reply with Quote  View user's IP address  Delete Topic
Origin Ver. and Service Release (Select Help-->About Origin): Origin 8.5.1 SR2
Operating System: XP

Is it possible to prepare a batch processing template for peak analyzer to integrate chromatographic data from many samples input in a single worksheet with this format:

scan 15aug002 15aug003 15aug004 15aug005
1 0 0 0 0
2 0 0 0 0
3 0 0 0 0
4 0 0 0 0
5 0 0 0 0
etc.
1341 22797 7901 7209 31184
1342 65329 53202 61931 136376
1343 147132 198682 77631 93191
1344 8656 7922 7922 3763
1345 1081 706 886 559
1346 0 0 0 0
1347 4691 7121 3523 3865
1348 3974 98414 21965 3694
1349 77531 40202 61319 268188
1350 1676 904 1893 7443
1351 716 937 851 903
1352 12629 11180 9090 117689
1353 2921 2391 4263 8462
1354 87807 177734 6025 4022
1355 16152 6538 4051 8416
1356 2338 66357 17566 1408
1357 6014 4589 4530 2919
1358 1412 957 775 546
1359 114646 7762 6003 63721
1360 268379 50784 151115 258010
1361 35631 4589 4530 37246
1362 3263 4299 5116 4271
1363 4288 3712 2468 20895
1364 2338 3078 1875 1408
1365 61787 151924 2746 2249
1366 0 0 0 0
1367 2324 4267 4362 954
1368 0 0 0 0
1369 2018 2812 2746 2249
1370 2338 3078 1875 1408
1371 2000 2000 2701 2331
1372 0 0 0 0
etc.


Yielding a peak area integration results file with samples as rows and peak centers (x) as columns. Example:


sample 174 278 952 1343 1360
15aug002
15aug003
15aug004
15aug005
15aug006
15aug007
15aug009
15aug010

If this is easily done, the next question is how to account for slight shifts of peak maxima x-values. For example, in some samples a peak maximum may occur at an x value of 173, whereas the maximum of the same peak may occur at x = 174 in other samples.

If anyone has a suggestion for this novice user of Origin, I would greatly appreciate it!!!


easwar

USA
1964 Posts

Posted - 09/02/2011 :  12:04:01 PM  Show Profile  Edit Reply  Reply with Quote  View user's IP address  Delete Reply
Hi,

You can do this by first creating a peak integration theme with the peak analyzer, and then using the batch peak analysis tool to run that theme on multiple datasets.

Note that in Peak Analyzer with the goal set to peak integration, you can manually drag and adjust the widths of the rectangles for each integration area, to accommodate for any variations from one dataset to another. The custom widths will be saved in the setting and re-used with the other datasets.

Best way to get help is for you to send files to tech support and work with tech support directly. You can use the "Send Files to Tech support" link on the top right of this page, and refer to this forum item.

Easwar
OriginLab
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