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A analise de misturas volateis complexas usando cromatografia gasosa-espectrometria de massa (CG-EM) e um processo demorado. Este processo envolve a separacao e identificacao de componentes baseados em seus tempos de retencao e padroes de fragmentacao, seguido da determinacao de suas porcentagens relativas a partir da integracao das areas dos picos. No presente trabalho mostramos que analise estatistica multi-variada das abundâncias relativas dos valores m/z obtidos a partir das varreduras medias de massa (VMM) da mistura complexa e um metodo mais rapido e potencialmente mais confiavel de avaliacao destas misturas. Foram preparadas 15 misturas modelo complexas contendo quantidades variadas de 10 constituintes diferentes. O perfil VMM e a composicao quimica de cada mistura foram comparados uns aos outros utilizando analise de cluster hierarquica aglomerante e analise de componentes principais. Os resultados obtidos indicam fortemente que analise estatistica multi-variada dos perfis VMM e uma ferramenta promissora, eficiente e confiavel para analisar misturas volateis complexas, em particular oleos essenciais. The analysis of complex volatile mixtures by gas chromatography-mass spectrometry (GC-MS) is a time-consuming process. It involves separation and identification of the components based on their retention times and fragmentation patterns, followed by determination of their relative percentages from integration of their peak areas. Herein we show that multivariate statistical analysis of the relative abundances of the m/z values obtained from the average mass scans (AMS) of the complex mixture is a faster and potentially more reliable method of assessing these mixtures. To achieve this, 15 model complex mixtures, were prepared comprising varying amounts of 10 different constituents. The AMS profile and chemical composition of each mixture were compared to one another using agglomerative hierarchical cluster analysis and principal component analysis. The results obtained strongly suggest that multivariate statistical analysis of AMS profiles is a promising, time saving and reliable tool for analyzing complex volatile mixtures, in particular essential oils.

journal of the brazilian chemical society

Average mass scan of the total ion chromatogram versus percentage chemical composition in multivariate statistical comparison of complex volatile mixtures