Untargeted Chemical Profiling of Two-Dimensional Gas Chromatography Coupled with High-Resolution Mass Spectrometry Data for Botrytized Wines via Topological Data Analysis.

ABSTRACT: Advanced chemical profiling of complex samples, such as botrytized wines, requires advanced analytical techniques capable of capturing subtle compositional variations. In this study, we introduce a statistically robust framework that leverages a topological data analysis (TDA) tool, Ball Mapper, in the context of comprehensive two-dimensional gas chromatography (GC × GC) with high-resolution time-of-flight mass spectrometry (HR-TOF-MS) to obtain untargeted identification of sample-specific chemical markers. A key design element of the proposed approach is its ability to numerically process the immense data volume generated per sample, whose statistical and chemical significance is often difficult to interpret using conventional methods. Each of the 34 wine samples yielded over 470,000 mass

SUBMITTER: Koljancic N 

PROVIDER: S-EPMC12658866 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature