Chemomic and chemometric approach based on ultra-fast liquid chromatography with ion trap time-of-flight mass spectrometry to reveal the difference in the chemical composition between Da-Cheng-Qi decoction and its three constitutional herbal medicines

Abstract

Da-Cheng-Qi decoction (DCQT) is a traditional purgative Chinese decoction with a history of 2000 years. To study the effect of interactions between the ingredients on the overall chemical composition of DCQT, a chemomic and chemometric approach based on ultra-fast liquid chromatography with ion trap time-of-flight mass spectrometry was developed and validated. After mixing and decocting all four ingredients to make the DCQT, the concentrations of some chemicals are significantly different from those in single herb decoction and 24 of them were identified and tentatively characterized by comparing their data with those of standard compounds or literature data. No new chemicals were formed during mixing and decoction. Our findings indicated that there are interactions between these natural medicines during the mixing and preparation process. The 24 identified chemicals could be used as chemical markers for optimizing prescription and evaluation of consistent quality, and the strategy in the present study could be applied for other multiherb formulae.

Keywords: Chemometrics; Chemomics; Da-Cheng-Qi decoction; Extraction rate; Mass spectrometry.