Comparative analysis of peak-detection techniques for comprehensive two-dimensional chromatography

Comprehensive two-dimensional gas chromatography (GC×GC) is a powerful technology for separating complex samples. The typical goal of GC×GC peak detection is to aggregate data points of analyte peaks based on their retention times and intensities. Two techniques commonly used for two-dimensional pea...

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Vydané v:	Journal of Chromatography A Ročník 1218; číslo 38; s. 6792 - 6798
Hlavní autori:	Latha, Indu, Reichenbach, Stephen E., Tao, Qingping
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	Amsterdam Elsevier B.V 23.09.2011 Elsevier
Predmet:	Aggregates Algorithms Analytical chemistry Chemistry Chemometrics Chromatographic methods and physical methods associated with chromatography Chromatography Chromatography, Gas - instrumentation Chromatography, Gas - methods comprehensive two-dimensional gas chromatography Comprehensive two-dimensional gas chromatography (GC×GC) Computer simulation Data points Exact sciences and technology Gas chromatographic methods Peak detection probability Splitting Two dimensional Two-dimensional chromatography Two-step peak detection Watershed algorithm Watersheds Peak detection Comprehensive two-dimensional gas chromatography (GC×GC) Two-dimensional chromatography Watershed algorithm Two-step peak detection Chemometrics Peak resolution Two dimensional chromatography Theoretical study chromatography (GC×GC) Gas chromatography Comprehensive two-dimensional gas Numerical simulation Comparative study
ISSN:	0021-9673, 1873-3778, 1873-3778
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Abstract	Comprehensive two-dimensional gas chromatography (GC×GC) is a powerful technology for separating complex samples. The typical goal of GC×GC peak detection is to aggregate data points of analyte peaks based on their retention times and intensities. Two techniques commonly used for two-dimensional peak detection are the two-step algorithm and the watershed algorithm. A recent study [4] compared the performance of the two-step and watershed algorithms for GC×GC data with retention-time shifts in the second-column separations. In that analysis, the peak retention-time shifts were corrected while applying the two-step algorithm but the watershed algorithm was applied without shift correction. The results indicated that the watershed algorithm has a higher probability of erroneously splitting a single two-dimensional peak than the two-step approach. This paper reconsiders the analysis by comparing peak-detection performance for resolved peaks after correcting retention-time shifts for both the two-step and watershed algorithms. Simulations with wide-ranging conditions indicate that when shift correction is employed with both algorithms, the watershed algorithm detects resolved peaks with greater accuracy than the two-step method.
AbstractList	Comprehensive two-dimensional gas chromatography (GC×GC) is a powerful technology for separating complex samples. The typical goal of GC×GC peak detection is to aggregate data points of analyte peaks based on their retention times and intensities. Two techniques commonly used for two-dimensional peak detection are the two-step algorithm and the watershed algorithm. A recent study [4] compared the performance of the two-step and watershed algorithms for GC×GC data with retention-time shifts in the second-column separations. In that analysis, the peak retention-time shifts were corrected while applying the two-step algorithm but the watershed algorithm was applied without shift correction. The results indicated that the watershed algorithm has a higher probability of erroneously splitting a single two-dimensional peak than the two-step approach. This paper reconsiders the analysis by comparing peak-detection performance for resolved peaks after correcting retention-time shifts for both the two-step and watershed algorithms. Simulations with wide-ranging conditions indicate that when shift correction is employed with both algorithms, the watershed algorithm detects resolved peaks with greater accuracy than the two-step method. Comprehensive two-dimensional gas chromatography (GCxGC) is a powerful technology for separating complex samples. The typical goal of GCxGC peak detection is to aggregate data points of analyte peaks based on their retention times and intensities. Two techniques commonly used for two-dimensional peak detection are the two-step algorithm and the watershed algorithm. A recent study [4] compared the performance of the two-step and watershed algorithms for GCxGC data with retention-time shifts in the second-column separations. In that analysis, the peak retention-time shifts were corrected while applying the two-step algorithm but the watershed algorithm was applied without shift correction. The results indicated that the watershed algorithm has a higher probability of erroneously splitting a single two-dimensional peak than the two-step approach. This paper reconsiders the analysis by comparing peak-detection performance for resolved peaks after correcting retention-time shifts for both the two-step and watershed algorithms. Simulations with wide-ranging conditions indicate that when shift correction is employed with both algorithms, the watershed algorithm detects resolved peaks with greater accuracy than the two-step method. Comprehensive two-dimensional gas chromatography (GC×GC) is a powerful technology for separating complex samples. The typical goal of GC×GC peak detection is to aggregate data points of analyte peaks based on their retention times and intensities. Two techniques commonly used for two-dimensional peak detection are the two-step algorithm and the watershed algorithm. A recent study [4] compared the performance of the two-step and watershed algorithms for GC×GC data with retention-time shifts in the second-column separations. In that analysis, the peak retention-time shifts were corrected while applying the two-step algorithm but the watershed algorithm was applied without shift correction. The results indicated that the watershed algorithm has a higher probability of erroneously splitting a single two-dimensional peak than the two-step approach. This paper reconsiders the analysis by comparing peak-detection performance for resolved peaks after correcting retention-time shifts for both the two-step and watershed algorithms. Simulations with wide-ranging conditions indicate that when shift correction is employed with both algorithms, the watershed algorithm detects resolved peaks with greater accuracy than the two-step method.Comprehensive two-dimensional gas chromatography (GC×GC) is a powerful technology for separating complex samples. The typical goal of GC×GC peak detection is to aggregate data points of analyte peaks based on their retention times and intensities. Two techniques commonly used for two-dimensional peak detection are the two-step algorithm and the watershed algorithm. A recent study [4] compared the performance of the two-step and watershed algorithms for GC×GC data with retention-time shifts in the second-column separations. In that analysis, the peak retention-time shifts were corrected while applying the two-step algorithm but the watershed algorithm was applied without shift correction. The results indicated that the watershed algorithm has a higher probability of erroneously splitting a single two-dimensional peak than the two-step approach. This paper reconsiders the analysis by comparing peak-detection performance for resolved peaks after correcting retention-time shifts for both the two-step and watershed algorithms. Simulations with wide-ranging conditions indicate that when shift correction is employed with both algorithms, the watershed algorithm detects resolved peaks with greater accuracy than the two-step method. Comprehensive two-dimensional gas chromatography (GC×GC) is a powerful technology for separating complex samples. The typical goal of GC×GC peak detection is to aggregate data points of analyte peaks based on their retention times and intensities. Two techniques commonly used for two-dimensional peak detection are the two-step algorithm and the watershed algorithm. A recent study [4] compared the performance of the two-step and watershed algorithms for GC×GC data with retention-time shifts in the second-column separations. In that analysis, the peak retention-time shifts were corrected while applying the two-step algorithm but the watershed algorithm was applied without shift correction. The results indicated that the watershed algorithm has a higher probability of erroneously splitting a single two-dimensional peak than the two-step approach. This paper reconsiders the analysis by comparing peak-detection performance for resolved peaks after correcting retention-time shifts for both the two-step and watershed algorithms. Simulations with wide-ranging conditions indicate that when shift correction is employed with both algorithms, the watershed algorithm detects resolved peaks with greater accuracy than the two-step method.
Author	Reichenbach, Stephen E. Latha, Indu Tao, Qingping
Author_xml	– sequence: 1 givenname: Indu surname: Latha fullname: Latha, Indu email: ilatha@cse.unl.edu organization: Computer Science and Engineering Department, University of Nebraska-Lincoln, Lincoln, NE 68588-0115, USA – sequence: 2 givenname: Stephen E. surname: Reichenbach fullname: Reichenbach, Stephen E. email: reich@unl.edu organization: Computer Science and Engineering Department, University of Nebraska-Lincoln, Lincoln, NE 68588-0115, USA – sequence: 3 givenname: Qingping surname: Tao fullname: Tao, Qingping email: qtao@gcimage.com organization: GC Image LLC, P.O. Box 57403, Lincoln, NE 68505-7403, USA
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Keywords	Peak detection Comprehensive two-dimensional gas chromatography (GC×GC) Two-dimensional chromatography Watershed algorithm Two-step peak detection Chemometrics Peak resolution Two dimensional chromatography Theoretical study chromatography (GC×GC) Gas chromatography Comprehensive two-dimensional gas Numerical simulation Comparative study
Language	English
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Snippet	Comprehensive two-dimensional gas chromatography (GC×GC) is a powerful technology for separating complex samples. The typical goal of GC×GC peak detection is... Comprehensive two-dimensional gas chromatography (GCxGC) is a powerful technology for separating complex samples. The typical goal of GCxGC peak detection is...
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SubjectTerms	Aggregates Algorithms Analytical chemistry Chemistry Chemometrics Chromatographic methods and physical methods associated with chromatography Chromatography Chromatography, Gas - instrumentation Chromatography, Gas - methods comprehensive two-dimensional gas chromatography Comprehensive two-dimensional gas chromatography (GC×GC) Computer simulation Data points Exact sciences and technology Gas chromatographic methods Peak detection probability Splitting Two dimensional Two-dimensional chromatography Two-step peak detection Watershed algorithm Watersheds
Title	Comparative analysis of peak-detection techniques for comprehensive two-dimensional chromatography
URI	https://dx.doi.org/10.1016/j.chroma.2011.07.052 https://www.ncbi.nlm.nih.gov/pubmed/21839457 https://www.proquest.com/docview/1642328163 https://www.proquest.com/docview/1694500292 https://www.proquest.com/docview/886607110 https://www.proquest.com/docview/910647874
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