Minimizing effects of closure on analytical data

Sjoedin, Kristina.

doi:10.1021/ac00273a034

Cited by 120 publications

(2 citation statements)

References 16 publications

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“…The mass spectra obtained during the elution of this peak were averaged, and the resulting spectrum normalized to the sum of all detected ions. This type of normalization was previously applied to chromatographic areas of all recorded peaks, and was chosen to minimize the effects of data closure [26].…”

Section: (I) Direct Thermal Desorption-gas Chromatography-mass Spectrmentioning

confidence: 99%

Comprehensive evaluation of direct injection mass spectrometry for the quantitative profiling of volatiles in food samples

Lebrón-Aguilar

Soria

Quintanilla-López

2016

Phil. Trans. R. Soc. A.

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Although qualitative strategies based on direct injection mass spectrometry (DIMS) have recently emerged as an alternative for the rapid classification of food samples, the potential of these approaches in quantitative tasks has scarcely been addressed to date. In this paper, the applicability of different multivariate regression procedures to data collected by DIMS from simulated mixtures has been evaluated. The most relevant factors affecting quantitation, such as random noise, the number of calibration samples, type of validation, mixture complexity and similarity of mass spectra, were also considered and comprehensively discussed. Based on the conclusions drawn from simulated data, and as an example of application, experimental mass spectral fingerprints collected by direct thermal desorption coupled to mass spectrometry were used for the quantitation of major volatiles in Thymus zygis subsp. zygis chemotypes. The results obtained, validated with the direct thermal desorption coupled to gas chromatography–mass spectrometry method here used as a reference, show the potential of DIMS approaches for the fast and precise quantitative profiling of volatiles in foods. This article is part of the themed issue ‘Quantitative mass spectrometry’.

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Section: (I) Direct Thermal Desorption-gas Chromatography-mass Spectrmentioning

confidence: 99%

Comprehensive evaluation of direct injection mass spectrometry for the quantitative profiling of volatiles in food samples

Lebrón-Aguilar

Soria

Quintanilla-López

2016

Phil. Trans. R. Soc. A.

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“…These values were then normalized as recommended by Sjodin (1984) by dividing each FA concentration by the sum of the concentrations of the minor peaks. Next, these values were subjected to principal components analysis (PCA).…”

Section: Statistical Treatmentmentioning

confidence: 99%

Chemometric identification and nutritional evaluation of three species of Lutjanidae (Perciformes) from the Amazonian Atlantic Coast based on fatty acid profiles

Almeida

Silva

2016

Acta Amaz.

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The fatty acid (FA) profiles of fish species with a similar genetic or geographic origin are important quality parameters that attract bioecological interest because they are influenced by the nutritional habits of the species. The aim of this study was to determine the proximate compositions and FA profiles of heart, brain and muscle tissues from three fish species (Lutjanus purpureus, Lutjanus synagris and Ocyurus chrysurus) captured from the Amazonian Atlantic Coast. In addition to performing nutritional analysis of the FA profiles, principal components analysis (PCA) was performed as a chemometric tool to discriminate among the species. Lutjanus synagris had the highest protein content (18.23%), while O. chrysurus possessed the highest lipid content (4.25%). All of the nutritional quality parameters (the n-6/n-3 and Σ polyunsaturated FA/Σ saturated FA ratios and dietary indices of atherogenicity and thrombogenicity) of the FA profiles of the three species are of interest to consumers. In general, the predominant FA in the tissues of all species analyzed was palmitic acid, followed by stearic acid. Oleic acid was predominant among the monounsaturated FAs, while docosahexaenoic acid was the most prevalent polyunsaturated FA. Chemometric analysis was an effective tool for fish identification. PCA showed that the FA profiles of the brain tissues were optimal for discriminating among the species, with O. chrysurus showing the most different FA profile from the others. The muscle FA profile was the most useful for identifying L. purpureus. KEYWORDS: Multivariate analysis, Gas chromatography, Lutjanus purpureus, Lutjanus synagris, Ocyurus chrysurusIdentificação quimiométrica e avaliação nutricional de três espécies de Lutjanidae (Perciformes) da Costa Atlântica Amazônica com base no perfil de ácidos graxos RESUMO Perfis de ácidos graxos (AGs) de espécies de peixes com uma origem genética ou geográfica semelhante são importantes parâmetros de qualidade e apresentam interesse bioecológico, uma vez que são influenciados pelos hábitos nutricionais das espécies. O objetivo deste estudo foi determinar a composição centesimal e os perfis de AGs do coração, cérebro e músculo de três espécies de peixes (Lutjanus purpureus, Lutjanus synagris e Ocyurus chrysurus) capturados na Costa Atlântica Amazônica. Além de fornecer uma análise nutricional dos perfis de AGs, uma análise de componentes principais (ACP) foi realizada como uma ferramenta quimiométrica para discriminar entre as espécies. Lutjanus synagris teve o maior teor de proteína (18,23%), enquanto O. chrysurus apresentou a maior concentração de lipídios (4,25%). Todos os parâmetros de qualidade nutricional (as proporções de n-6/n-3 e ΣPUFAs/ΣSFAs, e os índices dietéticos de aterogenicidade e trombogenicidade) dos perfis de AGs nas três espécies se mostraram de interesse para os consumidores. Em geral, o AGs predominante nos tecidos de todas as espécies analisadas foi o ácido palmítico, seguido pelo ácido esteárico. O ácido oléico foi predominante entre os AGs mo...

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Forensic Analysis on the Cutting Edge

Blackledge¹

2007

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Minimizing effects of closure on analytical data

Cited by 120 publications

References 16 publications

Comprehensive evaluation of direct injection mass spectrometry for the quantitative profiling of volatiles in food samples

Comprehensive evaluation of direct injection mass spectrometry for the quantitative profiling of volatiles in food samples

Chemometric identification and nutritional evaluation of three species of Lutjanidae (Perciformes) from the Amazonian Atlantic Coast based on fatty acid profiles

Forensic Analysis on the Cutting Edge

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