GC-MS-Based Quantification and Chemometric Discrimination of Multi-Marker Profiles in Carthami Flos-Based...

Pharmacopuncture is widely used in traditional Korean medicine, but its clinical reliability depends on chemical consistency and quality assessment. The present study aimed to establish a quantitative approach using gas chromatography-mass spectrometry (GC-MS) for simultaneously identifying and profiling key fatty acid marker compounds in Carthami Flos (CF) and Carthami Flos combined with deer antler (CFC) formulations. Whether this approach could be used in comparative quality evaluation was also evaluated.

The GC-MS method was used to quantify four fatty acids (palmitic acid, stearic acid, oleic acid, and linoleic acid) in CF and CFC formulations. Analytes were identified based on retention times and characteristic electrospray ionization mass spectral fragment ions. The analysis was conducted in the selective ion monitoring (SIM) mode to enhance analytical selectivity and sensitivity, particularly for structurally similar fatty acids. Univariate analysis and principal component analysis (PCA) were performed.

All four fatty acids were consistently detected and unambiguously identified in both CF and CFC formulations under the optimized GC-MS conditions. The SIM mode enabled the selective differentiation and accurate quantification of structurally similar fatty acids. Linoleic acid was the most abundant component in both formulations. Univariate analysis revealed a significant difference only in oleic acid content, but PCA discriminated CF and CFC samples, with the first two principal components explaining 97.56% of the total variance.

The GC-MS-based multi-marker profiling seems feasible for quantitative comparison and PCA-based discrimination of CF and CFC pharmacopuncture formulations.