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Removing the ambiguity of data processing methods: Optimizing the location of peak boundaries for accurate moment calculations

Stevenson, Paul G., Gao, Hong, Gritti, Fabrice and Guiochon, Georges 2013, Removing the ambiguity of data processing methods: Optimizing the location of peak boundaries for accurate moment calculations, Journal of separation science, vol. 36, no. 2, pp. 279-287, doi: 10.1002/jssc.201200759.

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Title Removing the ambiguity of data processing methods: Optimizing the location of peak boundaries for accurate moment calculations
Author(s) Stevenson, Paul G.ORCID iD for Stevenson, Paul G. orcid.org/0000-0001-6780-6859
Gao, Hong
Gritti, Fabrice
Guiochon, Georges
Journal name Journal of separation science
Volume number 36
Issue number 2
Start page 279
End page 287
Total pages 9
Publisher Wiley
Place of publication London, England
Publication date 2013-01
ISSN 1615-9314
1615-9306
Keyword(s) Automated data analysis
Integration boundaries
Statistical peak moments
Summary The calculation of the first few moments of elution peaks is necessary to determine: the amount of component in the sample (peak area or zeroth moment), the retention factor (first moment), and the column efficiency (second moment). It is a time consuming and tedious task for the analyst to perform these calculations, thus data analysis is generally completed by data stations associated to modern chromatographs. However, data acquisition software is a black box which provides no information to chromatographers on how their data are treated. These results are too important to be accepted on blind faith. The location of the peak integration boundaries is most important. In this manuscript, we explore the relationships between the size of the integration area, the relative position of the peak maximum within this area, and the accuracy of the calculated moments. We found that relationships between these parameters do exist and that computers can be programmed with relatively simple routines to automatize the extraction of key peak parameters and to select acceptable integration boundaries. It was also found that the most accurate results are obtained when the S/N exceeds 200.
Language eng
DOI 10.1002/jssc.201200759
Field of Research 030108 Separation Science
030106 Quality Assurance, Chemometrics, Traceability and Metrological Chemistry
Socio Economic Objective 970103 Expanding Knowledge in the Chemical Sciences
HERDC Research category C1.1 Refereed article in a scholarly journal
Copyright notice ©2013, Wiley
Persistent URL http://hdl.handle.net/10536/DRO/DU:30061682

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