Chromatographic Fingerprinting by Template Matching for Data Collected by Comprehensive Two-Dimensional Gas Chromatography
Autor: | Stephen E. Reichenbach, Carlo Bicchi, Qingping Tao, Daniela Peroni, Chiara Cordero, Federico Stilo |
---|---|
Rok vydání: | 2020 |
Předmět: |
Flexibility (engineering)
Protocol (science) Data Analysis 0303 health sciences Data processing Chromatography General Immunology and Microbiology 030309 nutrition & dietetics business.industry Template matching General Chemical Engineering General Neuroscience Reproducibility of Results 04 agricultural and veterinary sciences Encryption 040401 food science Gas Chromatography-Mass Spectrometry General Biochemistry Genetics and Molecular Biology 03 medical and health sciences Consistency (database systems) 0404 agricultural biotechnology Comprehensive two-dimensional gas chromatography business Reliability (statistics) |
Zdroj: | Journal of Visualized Experiments. |
ISSN: | 1940-087X |
DOI: | 10.3791/61529-v |
Popis: | Data processing and evaluation are critical steps of comprehensive two-dimensional gas chromatography (GCxGC), particularly when coupled to mass spectrometry. The rich information encrypted in the data may be highly valuable but difficult to access efficiently. Data density and complexity can lead to long elaboration times and require laborious, analyst-dependent procedures. Effective yet accessible data processing tools, therefore, are key to enabling the spread and acceptance of this advanced multidimensional technique in laboratories for daily use. The data analysis protocol presented in this work uses chromatographic fingerprinting and template matching to achieve the goal of highly automated deconstruction of complex two-dimensional chromatograms into individual chemical features for advanced recognition of informative patterns within individual chromatograms and across sets of chromatograms. The protocol delivers high consistency and reliability with little intervention. At the same time, analyst supervision is possible in a variety of settings and constraint functions that can be customized to provide flexibility and capacity to adapt to different needs and goals. Template matching is shown here to be a powerful approach to explore extra-virgin olive oil volatilome. Cross-alignment of peaks is performed not only for known targets, but also for untargeted compounds, which significantly increases the characterization power for a wide range of applications. Examples are presented to evidence the performance for the classification and comparison of chromatographic patterns from sample sets analyzed under similar conditions. |
Databáze: | OpenAIRE |
Externí odkaz: |