A importância do software na análise dos resultados em GC×GC: estudo comparativo dos softwares GCImageTM e ChromaTOFTM

Schneider, Jaderson K.; Cunha, Michele E. da; Brasil, Márcia C.; Machado, Maria E.; Jacques, Rosângela A.; Caramão, Elina B.

Palavras-chave:  ChromaTOFTM, GCImageTM, tratamento de dados, comparação de softwares.

Resumo:  A cromatografia gasosa bidimensional abrangente (GC×GC) é uma técnica que permite a separação e identificação de compostos com desempenho superior à cromatografia gasosa monodimensional (1D-GC). A GC×GC gera um número considerável de dados, os quais precisam de uma potente ferramenta computacional para a correta identificação dos compostos. Neste contexto, o uso de softwares adequados e altamente especializados se torna o coração da análise. Este trabalho objetivou comparar a eficiência de dois diferentes softwares, ChromaTOFTM e GCImageTM na identificação de compostos presentes em uma amostra de bio-óleo de palha de cana-de-açúcar analisado em um sistema GC×GC/TOFMS. O tratamento de dados no ChromaTOFTM foi realizado fornecendo as seguintes condições, largura de pico na 1D: 10 s; largura de pico na 2D: 0,2 s; razão sinal/ruído: 3 e intervalo de massas: 40-550 u.m.a. Para o tratamento da mesma amostra no GCImageTM, foi necessário informar apenas o período de modulação, que foi 10 s. Em ambos os softwares empregou-se a biblioteca NIST MS Search versão 2.0. O total de compostos tentativamente identificados foi de 324 aplicando o ChromaTOFTM e de 271 aplicando o GCImageTM. A diferença de 53 compostos pode ser atribuída principalmente à ferramenta de deconvolução espectral presente no software ChromaTOFTM, a qual é realizada automaticamente no processamento com este software e, manualmente, por opção do operador, no GCImageTM. O ChromaTOFTM identificou um número maior de compostos pertencentes as classes de cetonas e açúcares, em grande parte, identificados por deconvolução espectral. A partir do estudo comparativo pode-se concluir que a identificação de dados obtidos em um GC×GC/TOFMS deve ser realizada no software ChromaTOFTM para um resultado mais preciso, entretanto, quando o objetivo do trabalho for uma caracterização geral da amostra, pode-se empregar o GCImageTM.

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