Comprehensive two-dimensional gas chromatography for fingerprint pattern recognition in cachaça production

Z. L. Cardeal, Patterson Patrício de Souza, M. D. R. Gomes da Silva, P. J. Marriott

Research output: Contribution to journalArticle

61 Citations (Scopus)

Abstract

Cachaça samples were studied by means of comprehensive two-dimensional gas chromatography and time-of-flight mass spectrometry (GC × GC/TOFMS) during the fermentation process and after ageing in different wood materials. The analyses of the aroma compounds were performed after headspace-solid phase microextraction method (HS-SPME) using an 85 μm polyacrylate (PA) fibre. Fingerprint monitoring of the distillation process allowed the easy determination of the turning points of the process and high-resolution comparison of cabeça (head), coração (core) and cauda (tail) fractions. The ageing process in different wood materials was well characterised through fingerprint similarity observations; in the absence of a suitable metric for expressing the overall similarity, here we use a visual and retention time comparison to identify co-incident peaks and those that differ between samples. For quality control purposes, a simple observation of the contour plots obtained can thus allow the identification of the type of wood used in the ageing process, and the process of ageing, without further statistical treatment or peak identifications. In this manner, peaks, which discriminated most between the different mixtures studied were readily found, i.e. unique compounds were identified in each stage of the distillation process. Approximate first dimension linear retention indices (LRI) for these identified compounds were calculated in a bi-dimensional polar/non-polar column set in the GC × GC experiment and were used in conjunction with mass spectral library searching for tentative identification. Along the progression of the distillation process, 70 compounds appear to visually discriminate between samples and their retention indices are indicated, presenting good correlation with literature data.

Original languageEnglish
Pages (from-to)793-799
Number of pages7
JournalTalanta
Volume74
Issue number4
DOIs
Publication statusPublished - 15 Jan 2008

Fingerprint

Distillation
Dermatoglyphics
Gas chromatography
Gas Chromatography
Pattern recognition
Aging of materials
Wood
Solid Phase Microextraction
Quality Control
Libraries
Fermentation
Mass Spectrometry
Polyacrylates
Head
Observation
Quality control
Mass spectrometry
Fibers
Monitoring
Experiments

Keywords

  • Cachaça
  • Comprehensive two-dimensional gas chromatography
  • Fingerprinting
  • GC × GC/TOFMS
  • SPME
  • Volatile organic compounds

Cite this

Cardeal, Z. L. ; Souza, Patterson Patrício de ; Silva, M. D. R. Gomes da ; Marriott, P. J. / Comprehensive two-dimensional gas chromatography for fingerprint pattern recognition in cachaça production. In: Talanta. 2008 ; Vol. 74, No. 4. pp. 793-799.
@article{b7864018d8494b24a23dc92b82cd6e85,
title = "Comprehensive two-dimensional gas chromatography for fingerprint pattern recognition in cacha{\cc}a production",
abstract = "Cacha{\cc}a samples were studied by means of comprehensive two-dimensional gas chromatography and time-of-flight mass spectrometry (GC × GC/TOFMS) during the fermentation process and after ageing in different wood materials. The analyses of the aroma compounds were performed after headspace-solid phase microextraction method (HS-SPME) using an 85 μm polyacrylate (PA) fibre. Fingerprint monitoring of the distillation process allowed the easy determination of the turning points of the process and high-resolution comparison of cabe{\cc}a (head), cora{\cc}{\~a}o (core) and cauda (tail) fractions. The ageing process in different wood materials was well characterised through fingerprint similarity observations; in the absence of a suitable metric for expressing the overall similarity, here we use a visual and retention time comparison to identify co-incident peaks and those that differ between samples. For quality control purposes, a simple observation of the contour plots obtained can thus allow the identification of the type of wood used in the ageing process, and the process of ageing, without further statistical treatment or peak identifications. In this manner, peaks, which discriminated most between the different mixtures studied were readily found, i.e. unique compounds were identified in each stage of the distillation process. Approximate first dimension linear retention indices (LRI) for these identified compounds were calculated in a bi-dimensional polar/non-polar column set in the GC × GC experiment and were used in conjunction with mass spectral library searching for tentative identification. Along the progression of the distillation process, 70 compounds appear to visually discriminate between samples and their retention indices are indicated, presenting good correlation with literature data.",
keywords = "Cacha{\cc}a, Comprehensive two-dimensional gas chromatography, Fingerprinting, GC × GC/TOFMS, SPME, Volatile organic compounds",
author = "Cardeal, {Z. L.} and Souza, {Patterson Patr{\'i}cio de} and Silva, {M. D. R. Gomes da} and Marriott, {P. J.}",
note = "M.D.R. Gomes da Silva acknowledges the Scholarship from Funda{\cc}{\~a}o Calouste de Gulbenkian, Portugal and the support of the project POCI/AGR/55432/2004; and Z.L. Cardeal was supported by CAPES (Minist{\'e}rio da Educa{\cc}{\~a}o, Brazil) to spend time as sabbatical visiting scholars in the ACROSS laboratory at RMIT University.",
year = "2008",
month = "1",
day = "15",
doi = "10.1016/j.talanta.2007.07.021",
language = "English",
volume = "74",
pages = "793--799",
journal = "Talanta",
issn = "0039-9140",
publisher = "Elsevier",
number = "4",

}

Comprehensive two-dimensional gas chromatography for fingerprint pattern recognition in cachaça production. / Cardeal, Z. L.; Souza, Patterson Patrício de; Silva, M. D. R. Gomes da; Marriott, P. J.

In: Talanta, Vol. 74, No. 4, 15.01.2008, p. 793-799.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Comprehensive two-dimensional gas chromatography for fingerprint pattern recognition in cachaça production

AU - Cardeal, Z. L.

AU - Souza, Patterson Patrício de

AU - Silva, M. D. R. Gomes da

AU - Marriott, P. J.

N1 - M.D.R. Gomes da Silva acknowledges the Scholarship from Fundação Calouste de Gulbenkian, Portugal and the support of the project POCI/AGR/55432/2004; and Z.L. Cardeal was supported by CAPES (Ministério da Educação, Brazil) to spend time as sabbatical visiting scholars in the ACROSS laboratory at RMIT University.

PY - 2008/1/15

Y1 - 2008/1/15

N2 - Cachaça samples were studied by means of comprehensive two-dimensional gas chromatography and time-of-flight mass spectrometry (GC × GC/TOFMS) during the fermentation process and after ageing in different wood materials. The analyses of the aroma compounds were performed after headspace-solid phase microextraction method (HS-SPME) using an 85 μm polyacrylate (PA) fibre. Fingerprint monitoring of the distillation process allowed the easy determination of the turning points of the process and high-resolution comparison of cabeça (head), coração (core) and cauda (tail) fractions. The ageing process in different wood materials was well characterised through fingerprint similarity observations; in the absence of a suitable metric for expressing the overall similarity, here we use a visual and retention time comparison to identify co-incident peaks and those that differ between samples. For quality control purposes, a simple observation of the contour plots obtained can thus allow the identification of the type of wood used in the ageing process, and the process of ageing, without further statistical treatment or peak identifications. In this manner, peaks, which discriminated most between the different mixtures studied were readily found, i.e. unique compounds were identified in each stage of the distillation process. Approximate first dimension linear retention indices (LRI) for these identified compounds were calculated in a bi-dimensional polar/non-polar column set in the GC × GC experiment and were used in conjunction with mass spectral library searching for tentative identification. Along the progression of the distillation process, 70 compounds appear to visually discriminate between samples and their retention indices are indicated, presenting good correlation with literature data.

AB - Cachaça samples were studied by means of comprehensive two-dimensional gas chromatography and time-of-flight mass spectrometry (GC × GC/TOFMS) during the fermentation process and after ageing in different wood materials. The analyses of the aroma compounds were performed after headspace-solid phase microextraction method (HS-SPME) using an 85 μm polyacrylate (PA) fibre. Fingerprint monitoring of the distillation process allowed the easy determination of the turning points of the process and high-resolution comparison of cabeça (head), coração (core) and cauda (tail) fractions. The ageing process in different wood materials was well characterised through fingerprint similarity observations; in the absence of a suitable metric for expressing the overall similarity, here we use a visual and retention time comparison to identify co-incident peaks and those that differ between samples. For quality control purposes, a simple observation of the contour plots obtained can thus allow the identification of the type of wood used in the ageing process, and the process of ageing, without further statistical treatment or peak identifications. In this manner, peaks, which discriminated most between the different mixtures studied were readily found, i.e. unique compounds were identified in each stage of the distillation process. Approximate first dimension linear retention indices (LRI) for these identified compounds were calculated in a bi-dimensional polar/non-polar column set in the GC × GC experiment and were used in conjunction with mass spectral library searching for tentative identification. Along the progression of the distillation process, 70 compounds appear to visually discriminate between samples and their retention indices are indicated, presenting good correlation with literature data.

KW - Cachaça

KW - Comprehensive two-dimensional gas chromatography

KW - Fingerprinting

KW - GC × GC/TOFMS

KW - SPME

KW - Volatile organic compounds

UR - http://www.scopus.com/inward/record.url?scp=37449003581&partnerID=8YFLogxK

U2 - 10.1016/j.talanta.2007.07.021

DO - 10.1016/j.talanta.2007.07.021

M3 - Article

VL - 74

SP - 793

EP - 799

JO - Talanta

JF - Talanta

SN - 0039-9140

IS - 4

ER -