Computer-aided method for identification of major flavone/flavonol glycosides by high-performance liquid chromatography–diode array detection–tandem mass spectrometry (HPLC–DAD–MS/MS)

A new computational tool is proposed here for tentatively identifying major (UV quantifiable) flavone/flavonol glycoside peaks of high performance liquid chromatogram (HPLC)–diode array detection (DAD)–tandem mass spectrometry (MS/MS) profiles based on a MATLAB-based script implementing an in-house algorithm. The HPLC–DAD–MS/MS profiles of red onion, Chinese lettuce, carrot leaf, and celery seed extracts were analyzed by the proposed computer-aided screening method for identifying possible flavone/flavonol glycoside peaks from the HPLC–UV and MS total ion current (TIC) chromatograms. The number of identified flavone/flavonol glycoside peaks of the HPLC–UV chromatograms is four, four, six, and nine for red onion, Chinese lettuce, carrot leaf, and celery seed, respectively. These results have been validated by human(s) experts. For the batch processing of nine HPLC–DAD–MS/MS profiles of celery seed extract, the entire script execution time was within 15 s while manual calculation of only one HPLC–DAD–MS/MS profile by a flavonoid expert could take hours. Therefore, this MATLAB-based screening method is able to facilitate the HPLC–DAD–MS/MS analysis of flavone/flavonol glycosides in plants to a large extent.