Discrimination of rosé wines using shotgun metabolomics with a genetic algorithm and MS ion intensity ratios.
Mélodie GilChristelle ReynesGuillaume CazalsChristine EnjalbalRobert SabatierCédric SaucierPublished in: Scientific reports (2020)
A rapid Ultra Performance Liquid Chromatography coupled with Quadrupole/Time Of Flight Mass Spectrometry (UPLC-QTOF-MS) method was designed to quickly acquire high-resolution mass spectra metabolomics fingerprints for rosé wines. An original statistical analysis involving ion ratios, discriminant analysis, and genetic algorithm (GA) was then applied to study the discrimination of rosé wines according to their origins. After noise reduction and ion peak alignments on the mass spectra, about 14 000 different signals were detected. The use of an in-house mass spectrometry database allowed us to assign 72 molecules. Then, a genetic algorithm was applied on two series of samples (learning and validation sets), each composed of 30 commercial wines from three different wine producing regions of France. Excellent results were obtained with only four diagnostic peaks and two ion ratios. This new approach could be applied to other aspects of wine production but also to other metabolomics studies.
Keyphrases
- mass spectrometry
- liquid chromatography
- high resolution
- tandem mass spectrometry
- gas chromatography
- high resolution mass spectrometry
- high performance liquid chromatography
- capillary electrophoresis
- machine learning
- simultaneous determination
- cell death
- deep learning
- dna damage
- reactive oxygen species
- genome wide
- copy number
- solid phase extraction
- density functional theory
- ms ms
- neural network
- emergency department
- high speed
- adverse drug
- air pollution
- oxidative stress
- dna methylation
- gene expression
- case control
- quantum dots