Peak pattern variations related to comprehensive two-dimensional gas chromatography acquisition

Mingtian Ni, Stephen E Reichenbach, Arvind Visvanathan, Joel TerMaat, Edward B. Ledford

Research output: Contribution to journalArticle

26 Citations (Scopus)

Abstract

Identifying compounds of interest for peaks in data generated by comprehensive two-dimensional gas chromatography (GC × GC) is a critical analytical task. Manually identifying compounds is tedious and time-consuming. An alternative is to use pattern matching. Pattern matching identifies compounds by matching previously observed patterns with known peaks to newly observed patterns with unidentified peaks. The fundamental difficulty of pattern matching comes from peak pattern distortions that are caused by differences in data acquisition conditions. This paper investigates peak pattern variations related to varying oven temperature ramp rate and inlet gas pressure and evaluates two types of affine transformations for matching peak patterns. The experimental results suggest that, over the experimental ranges, the changes in temperature ramp rate generate non-linear pattern variations and changes in gas pressure generate nearly linear pattern variations. The results indicate the affine transformations can largely remove the pattern variations and can be used for applications such as pattern matching and normalizing retention times to retention indices.

Original languageEnglish (US)
Pages (from-to)165-170
Number of pages6
JournalJournal of Chromatography A
Volume1086
Issue number1-2
DOIs
StatePublished - Sep 9 2005

Fingerprint

Architectural Accessibility
Pattern matching
Gas chromatography
Gas Chromatography
Gases
Pressure
Temperature
Ovens
Data acquisition

Keywords

  • Compound identification
  • Comprehensive two-dimensional gas chromatography (GC x GC)
  • Peak pattern matching
  • Peak pattern variation
  • Transformation model

ASJC Scopus subject areas

  • Analytical Chemistry
  • Biochemistry
  • Organic Chemistry

Cite this

Peak pattern variations related to comprehensive two-dimensional gas chromatography acquisition. / Ni, Mingtian; Reichenbach, Stephen E; Visvanathan, Arvind; TerMaat, Joel; Ledford, Edward B.

In: Journal of Chromatography A, Vol. 1086, No. 1-2, 09.09.2005, p. 165-170.

Research output: Contribution to journalArticle

Ni, Mingtian ; Reichenbach, Stephen E ; Visvanathan, Arvind ; TerMaat, Joel ; Ledford, Edward B. / Peak pattern variations related to comprehensive two-dimensional gas chromatography acquisition. In: Journal of Chromatography A. 2005 ; Vol. 1086, No. 1-2. pp. 165-170.
@article{7ade2f8a4bcb46e2940099325cae40f4,
title = "Peak pattern variations related to comprehensive two-dimensional gas chromatography acquisition",
abstract = "Identifying compounds of interest for peaks in data generated by comprehensive two-dimensional gas chromatography (GC × GC) is a critical analytical task. Manually identifying compounds is tedious and time-consuming. An alternative is to use pattern matching. Pattern matching identifies compounds by matching previously observed patterns with known peaks to newly observed patterns with unidentified peaks. The fundamental difficulty of pattern matching comes from peak pattern distortions that are caused by differences in data acquisition conditions. This paper investigates peak pattern variations related to varying oven temperature ramp rate and inlet gas pressure and evaluates two types of affine transformations for matching peak patterns. The experimental results suggest that, over the experimental ranges, the changes in temperature ramp rate generate non-linear pattern variations and changes in gas pressure generate nearly linear pattern variations. The results indicate the affine transformations can largely remove the pattern variations and can be used for applications such as pattern matching and normalizing retention times to retention indices.",
keywords = "Compound identification, Comprehensive two-dimensional gas chromatography (GC x GC), Peak pattern matching, Peak pattern variation, Transformation model",
author = "Mingtian Ni and Reichenbach, {Stephen E} and Arvind Visvanathan and Joel TerMaat and Ledford, {Edward B.}",
year = "2005",
month = "9",
day = "9",
doi = "10.1016/j.chroma.2005.06.033",
language = "English (US)",
volume = "1086",
pages = "165--170",
journal = "Journal of Chromatography",
issn = "0021-9673",
publisher = "Elsevier",
number = "1-2",

}

TY - JOUR

T1 - Peak pattern variations related to comprehensive two-dimensional gas chromatography acquisition

AU - Ni, Mingtian

AU - Reichenbach, Stephen E

AU - Visvanathan, Arvind

AU - TerMaat, Joel

AU - Ledford, Edward B.

PY - 2005/9/9

Y1 - 2005/9/9

N2 - Identifying compounds of interest for peaks in data generated by comprehensive two-dimensional gas chromatography (GC × GC) is a critical analytical task. Manually identifying compounds is tedious and time-consuming. An alternative is to use pattern matching. Pattern matching identifies compounds by matching previously observed patterns with known peaks to newly observed patterns with unidentified peaks. The fundamental difficulty of pattern matching comes from peak pattern distortions that are caused by differences in data acquisition conditions. This paper investigates peak pattern variations related to varying oven temperature ramp rate and inlet gas pressure and evaluates two types of affine transformations for matching peak patterns. The experimental results suggest that, over the experimental ranges, the changes in temperature ramp rate generate non-linear pattern variations and changes in gas pressure generate nearly linear pattern variations. The results indicate the affine transformations can largely remove the pattern variations and can be used for applications such as pattern matching and normalizing retention times to retention indices.

AB - Identifying compounds of interest for peaks in data generated by comprehensive two-dimensional gas chromatography (GC × GC) is a critical analytical task. Manually identifying compounds is tedious and time-consuming. An alternative is to use pattern matching. Pattern matching identifies compounds by matching previously observed patterns with known peaks to newly observed patterns with unidentified peaks. The fundamental difficulty of pattern matching comes from peak pattern distortions that are caused by differences in data acquisition conditions. This paper investigates peak pattern variations related to varying oven temperature ramp rate and inlet gas pressure and evaluates two types of affine transformations for matching peak patterns. The experimental results suggest that, over the experimental ranges, the changes in temperature ramp rate generate non-linear pattern variations and changes in gas pressure generate nearly linear pattern variations. The results indicate the affine transformations can largely remove the pattern variations and can be used for applications such as pattern matching and normalizing retention times to retention indices.

KW - Compound identification

KW - Comprehensive two-dimensional gas chromatography (GC x GC)

KW - Peak pattern matching

KW - Peak pattern variation

KW - Transformation model

UR - http://www.scopus.com/inward/record.url?scp=22744446431&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=22744446431&partnerID=8YFLogxK

U2 - 10.1016/j.chroma.2005.06.033

DO - 10.1016/j.chroma.2005.06.033

M3 - Article

VL - 1086

SP - 165

EP - 170

JO - Journal of Chromatography

JF - Journal of Chromatography

SN - 0021-9673

IS - 1-2

ER -