Classification and characterization on sorghums based on HS-GC-IMS combined with OPLS-DA and GA-PLS

Abstract

Headspace gas chromatography-ion mobility spectrometry (HS-GC-IMS) detected 206 and 186 samples of fresh and stored sorghums respectively with three major types in Baijiu industry. The fingerprints showed the differences of volatile compounds among fresh sorghum types by qualitative analysis and artificial recognition. Organic waxy sorghums had more contents of nonanal and 2-ethyl-1-hexanol but fewer ketones. The contents of acetoin in non-glutinous sorghums and organic non-glutinous sorghums were high. On the other hand, genetic algorithm-partial least squares (GA-PLS) selected 19 and 32 characteristic volatile compounds in fresh and stored sorghums. After centering and auto scaling to unit variance, the classification models with three major types of organic waxy sorghum, non-glutinous sorghum and organic non-glutinous sorghum were established based on orthogonal partial least squares-discriminant analysis (OPLS-DA). The goodness-of-fit (R2Y) and the goodness-of-prediction in cross-validation (Q2) in the model of fresh sorghum types all exceeded 0.9, in stored were over 0.8, the correct classification rates of external prediction were 95 % and 100 %, which revealed good performance and prediction. On this basis, the correct classification rates reached 87 % in organic waxy sorghums adulterated over 10 % ratio. GC-IMS combined with chemometrics is applicable in practical production for rapid identification of sorghum types and adulterations.

Keywords

• Sorghum
• Volatile compound
• Orthogonal partial least squares-discriminant analysis
• Classification
• Adulteration