Development of a Metabolite Ratio Rule-Based Method for Automated Metabolite Profiling and Species Differentiation of Four Major Cinnamon Species.
Mengliang ZhangYifei WangRoderick MooreRoy UptonPeter de B HarringtonPei ChenPublished in: Journal of agricultural and food chemistry (2022)
A metabolomic ratio rule-based classification method was developed and programmed for automated metabolite profiling and differentiation of four major cinnamon species using ultra-high-performance liquid chromatography-high-resolution mass spectrometry (UHPLC-HRMS). The computational program identifies key cinnamon metabolites, including proanthocyanidins, cinnamaldehyde, and coumarin, from test samples through LC-MS data processing and assigns cinnamon species by critical metabolite ratios using a stepwise classification strategy. Further, 100% classification accuracy was achieved on the training sample set through critical ratio optimization, and over 95% accuracy was achieved on the validation sample set. The proposed cinnamon classification method exhibited superior accuracy compared to the metabolomic-based PLS-DA modeling method and offered great value for the authentication of cinnamon samples and evaluation of their potential health benefits.
Keyphrases
- high resolution mass spectrometry
- deep learning
- ultra high performance liquid chromatography
- machine learning
- liquid chromatography
- tandem mass spectrometry
- ms ms
- gas chromatography
- artificial intelligence
- mass spectrometry
- single cell
- healthcare
- simultaneous determination
- public health
- mental health
- high throughput
- big data
- genetic diversity
- genome wide
- electronic health record
- solid phase extraction
- quality improvement
- human health
- risk assessment
- gene expression
- dna methylation