Application of chemometric methods to the investigation of the metabolome of eucalyptus by conventional and multidimensional chromatography coupled to mass spectrometry

Author(s)

Leandro Wang Hantao

• Document type: Doctoral Thesis
• Press: Campinas, SP.
• Institution: Universidade Estadual de Campinas (UNICAMP). Instituto de Química
• Defense date: 2014-12-11

Examining board members

Fabio Augusto; Alessandra Sussulini; Álvaro José dos Santos Neto; Ronei Jesus Poppi; Maria Eugênia Queiroz Nassur

• Advisor: Fabio Augusto

Abstract

In the present dissertation, we discuss the application of multidimensional chromatographic techniques to solve complex problems. In the first chapter it is presented the development of chemometric strategies for data processing of metabolic data ¿ the current bottleneck of a metabolomics workflow. The case studies examined investigate the metabolome of eucalyptus leaves to address several growing concern in plant pathology, namely, prospection of orthogonal methods for early diagnosis diseases and selection of hybrids with specific phenotypes in genetic enhancement programs. To accomplish these goals, comprehensive two-dimensional gas chromatography coupled to mass spectrometry (GC×GC-MS) and ultra-high performance liquid chromatography-mass spectrometry (UHPLC-MS) were examined to generate unbiased and reliable metabolic profiles. From these experiments, it was possible to improve our understanding of the defense mechanism of plants. The second chapter addresses the limited availability of stationary phases for multidimensional gas chromatography. In this work, we evaluated ionic liquids as stationary phases for gas-liquid chromatography. The model analytes were nonpolar aliphatic hydrocarbons due to the aggravated lack of highly selective and thermally stable GC columns for their separation. From these experiments, we ascertained the structure-selectivity relationship of ILs and were able to improve our understanding on the retention of nonpolar analytes by IL-based GC columns (AU)