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ARS Home » Northeast Area » Beltsville, Maryland (BHNRC) » Beltsville Human Nutrition Research Center » Food Composition and Methods Development Laboratory » Research » Research Project #428211

Research Project: Development of an Expert Program for Identification of Secondary Metabolites

Location: Food Composition and Methods Development Laboratory

Project Number: 8040-52000-063-18-S
Project Type: Non-Assistance Cooperative Agreement

Start Date: Mar 24, 2015
End Date: Aug 30, 2019

To develop an automated expert computer program that will inspect mass spectrometric data and identify secondary metabolites. 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. An automated expert program 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.

A researcher will be hired by the University and will consult with Prof. Harrington who is an expert chemometrician. Samples will be selected by USDA personnel and analyzed by liquid chromatography-mass spectrometry. The researcher will develop a computer program that will examine the data and identify the component peaks. The results of the computer program will be compare 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.