Skip to main content
ARS Home » Northeast Area » Beltsville, Maryland (BHNRC) » Beltsville Human Nutrition Research Center » Methods and Application of Food Composition Laboratory » Research » Research Project #434289

Research Project: Development of Expert Computer Programs for Identification of Secondary Metabolites in Mass Spectral Data

Location: Methods and Application of Food Composition Laboratory

Project Number: 8040-52000-066-006-S
Project Type: Non-Assistance Cooperative Agreement

Start Date: Sep 1, 2018
End Date: Aug 31, 2023

To develop automated expert computer programs that will inspect mass spectrometric data and identify secondary metabolites. The automated programs will require minutes to process the complex mass spectral data that would take an expert weeks to interpret. Analyzed data will then be assembled into a botanical database.

High performance liquid chromatography coupled to UV and Mass spectrometric detectors (HPLC-UV-MS) can generate hundreds of chromatograms in a day. It may then take many weeks to process this data. Automated expert programs will be developed that will mimic processing by a mass spectroscopy expert by examining the data file of each chromatogram, locating all the peaks, recording the retention times, examining the UV and mass spectra, and identifying each peak as a flavonoid, phenolic acid, or glucosinolate. The results of the computer program will be compared to the results of an analytical expert. Program errors will be identified and the program will be modified until it can perform on a level comparable to our expert.