EventsMOL2NET'20, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 6th ed.
Event submissions
Published
with-doi10.3390/mol2net-06-06783
This submission belongs to the session 03. CHEMBIOINFO-06: Chem-Bioinformatics Congress, München, Germany-Chapel Hill, USA, 2020. of the event MOL2NET'20, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 6th ed.
Published date
30 Mar, 2020
Citation
Emili Besalú, Chantal Prat, Enriqueta Anticó, Analyzing chromatographic data with the Superposing Significant Interaction Rules (SSIR) chemometric tool, in Proceedings of MOL2NET'20, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 6th ed., 30 January 2020–30 January 2021, MDPI: Basel, Switzerland, doi: 10.3390/mol2net-06-06783
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Analyzing chromatographic data with the Superposing Significant Interaction Rules (SSIR) chemometric tool

Emili Besalú 1
Chantal Prat 2
image
Enriqueta Anticó 3
1. Institute of Computational Chemistry and Catalysis, University of Girona, 17003 Girona Spain, Spain
2. Francisco Oller S.A., 17244 Cassà de la Selva, Spain
3. Dept. of Chemistry, University of Girona, 17003 Girona, Spain
Abstract

This study describes a new chemometric tool for the analysis of chromatographic data: the Superposing Significant Interaction Rules (SSIR) is a variable selector coming from QSAR field that directly analyses the raw internal data coming from the chromatographic software. This allowed the identification of relevant volatile compounds in cork (treated and not treated samples in the industry) extracted by untargeted HS-SPME in a particular case for which traditional treatments (PCA, Discriminant Analysis) did not produced relevant results. The procedure has revealed the presence of compounds which are increased in the case of treated samples. The obtained classificatory model is robust, as it passed satisfactorily cross-validation tests (96% or more in performance for leave-one-out processes). This is the first time SSIR procedure is applied for the analysis of chromatographic information.

Keywords
Superposing Significant Interaction Rules
Variable Selection
Cork
Volatiles
Gas Chromatography
SPME
Manuscript
SSIR-CorkSpectra_mol2net-04-MOL2NET.pdf
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