Rapid and Eco-Friendly Quality Grading of Sauce-Aroma Baijiu Using Soft Ionization by Chemical Reaction in Transfer-Quadrupole Orbitrap HRMS Fingerprinting

Ensuring consistent quality across batches and developing a quality standard for sauce-aroma baijiu (SAB, a Chinese spirit with a complex aroma) is challenging, as conventional methods lack objectivity and efficiency. In this study, a rapid, objective approach combining soft ionization by a chemical reaction with transfer-quadrupole Orbitrap high-resolution mass spectrometry (SICRIT-Q Orbitrap HRMS) was developed for SAB quality grading. This optimized ultrasonic nebulization system with a 3D-printed structure enabled fingerprint data collection in 1 min. Based on multivariate analysis, 18 key compounds were identified for grade differentiation in baijiu. Furthermore, environmental assessments with Green Analytical Procedure Index (GAPI, low environmental impact), Analytical Greenness Calculator (AGREE, score 0.75), and Blue Applicability Grade Index (BAGI, score 75.0) confirmed the eco-friendliness. Compared with conventional gas chromatography–mass spectrometry (GC-MS), this method reduced solvent use by 50% and energy consumption by 30%. This SICRIT-HRMS method could be a greener, faster alternative for baijiu quality assessment.