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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 #426367

Research Project: Metabolite Profiling and Chemical Fingerprinting Methods for Characterization of Foods, Botanical Supplements, and Biological Materials

Location: Food Composition and Methods Development Laboratory

Publications (Clicking on the reprint icon Reprint Icon will take you to the publication reprint.)

Variance of commercial powdered milks analyzed by 1H-NMR and impact on detection of adulterants - (Peer Reviewed Journal)
Harnly, J.M., Bergana, M., Adams, K., Moore, J., Xie, .. 2018. Variance of commercial powdered milks analyzed by 1H-NMR and impact on detection of adulterants. Journal of Agricultural and Food Chemistry. HTTP://DOI10.1021/acs.jafc..

How similar is similar enough? A sufficient similarity case study with Ginkgo - (Peer Reviewed Journal)
Rider, C.V., Catlin, N.R., Collins, B.J., Auerbach, S.S., Ferguson, S.S., Waidyanatha,, S., Smith-Roe, S.L., Witta, .L., Harnly, J.M., Gennings, C., Rice, G. 2018. How similar is similar enough? A sufficient similarity case study with Ginkgo. Food and Chemical Toxicology. 118:328-339.

Blue jacaranda seed oil analyzed using comprehensive 2D-LC with quadruple parallel MS (LC2MS4) - (Peer Reviewed Journal)
Byrdwell, W.C. 2018. Blue jacaranda seed oil analyzed using comprehensive 2D-LC with quadruple parallel MS (LC2MS4). Journal of Chromatography. 56-64.

Botanical supplements: detecting the transition from ingredients to supplements - (Peer Reviewed Journal)
Harnly, J.M., Lu, Y., Sun, J., Chen, P. 2017. Botanical supplements: detecting the transition from ingredients to supplements. Journal of Food Composition and Analysis. 64:85-92. https://doi.org/10.1016/j.jfca.2017.06.010.

Changes in the phenolic composition of pancake fractions made from refined and whole-wheat flour of two wheat varieties - (Peer Reviewed Journal)
Luthria, D.L., Lu, Y., Memon, A.A., Fuerst, F.E., Kizonas, A.M., Morris, C. 2017. Changes in the phenolic composition of pancake fractions made from refined and whole-wheat flour of two wheat varieties. Journal of Food Composition and Analysis. vol:60:10-16.

Feruloyl dopamine-O-hexosides are efficient marker compounds for differentiation between Black Cohosh (Actaea racemosa) and related Actaea species – an UHPLC-HRAM-MS Chemometrics Study - (Peer Reviewed Journal)
Geng, P., Harnly, J.M., Sun, J., Zhang, M., Chen, P. 2017. Feruloyl dopamine-O-hexosides are efficient marker compounds for differentiation between Black Cohosh (Actaea racemosa) and related Actaea species – an UHPLC-HRAM-MS Chemometrics Study. Analytical and Bioanalytical Chemistry. 127:68-75. https://doi.org/10.1016/j.postharvbio.2017.01.006.

Recent applications of NMR in food and dietary studies - (Peer Reviewed Journal)
Ramakrishnan, V., Luthria, D.L. 2016. Recent applications of NMR in food and dietary studies. Journal of the Science of Food and Agriculture. doi: 10.1002/jsfa.7917.

Comprehensive characterization of C-glycosyl flavones in wheat (Triticum aestivum L.) germ using UPLC-PDA-ESI/HRMSn and mass defect filtering - (Peer Reviewed Journal)
Geng, P., Sun, J., Zhang, M., Li, X., Harnly, J.M., Chen, P. 2016. Comprehensive characterization of C-glycosyl flavones in wheat (Triticum aestivum L.) germ using UPLC-PDA-ESI/HRMSn and mass defect filtering. Journal of Mass Spectrometry. 64:4407-4415.

Spectroscopic analysis of wheat fractions and reconstituted whole wheat mixtures by 1H NMR and NIR - (Peer Reviewed Journal)
Ramakrishnan, V., Luthria, D.L., Harnly, J.M., Ridge, C., Mazzola, E. 2016. Spectroscopic analysis of wheat fractions and reconstituted whole wheat mixtures by 1H NMR and NIR. Journal of Food Science. 94:471-479. http://dx.doi.org/10.1094/CCHEM-06-16-0177-R.

Importance of accurate measurements in nutrition research: dietary flavonoids as a case study - (Peer Reviewed Journal)
Harnly, J.M. 2016. Importance of accurate measurements in nutrition research: dietary flavonoids as a case study. Advances in Nutrition. 7:375-382.

GLS-Finder: An Automated Data-Mining System for Fast Profiling Glucosinolates and its Application in Brassica Vegetables - (Peer Reviewed Journal)
Sun, J., Zhang, M., Chen, P. 2016. GLS-Finder: An Automated Data-Mining System for Fast Profiling Glucosinolates and its Application in Brassica Vegetables. Analytical Chemistry. 4407:4415.

Metabolite changes in nine different soybean cultivars grown under field and greenhouse conditions - (Peer Reviewed Journal)
K.M., M., Natarajan, S., Luthria, D.L. 2016. Metabolite changes in nine different soybean cultivars grown under field and greenhouse conditions. Food Chemistry. 211:347-355.

Extraction and characterization of montmorency (Prunus cerasus L.) sour cherry pit oil - (Peer Reviewed Journal)
Korlesky, N.M., Stolp, L.J., Kodali, D.R., Byrdwell, W.C. 2016. Extraction and characterization of montmorency (Prunus cerasus L.) sour cherry pit oil. Journal of the American Oil Chemists' Society. doi: 10.1007/5.11746.016.28354.

Differentiation of Bread Made with Whole Grain and Refined Wheat (T. aestivum) Flour Using LC/MS-based chromatographic Fingerprinting and Chemometric Approaches - (Peer Reviewed Journal)
Geng, P., Harnly, J.M., Chen, P. 2016. Differentiation of Bread Made with Whole Grain and Refined Wheat (T. aestivum) Flour Using LC/MS-based chromatographic Fingerprinting and Chemometric Approaches. Journal of Food Composition and Analysis. 47:92-100.

The simulacrum system as a construct for mass spectrometry of triacylglycerols and others - (Peer Reviewed Journal)
Byrdwell, W.C. 2015. The simulacrum system as a construct for mass spectrometry of triacylglycerols and others. Lipids. 51:211-227.

The updated bottom up solution applied to atmospheric pressure photoionization and electrospray ionization mass spectrometry - (Peer Reviewed Journal)
Byrdwell, W.C. 2015. The updated bottom up solution applied to atmospheric pressure photoionization and electrospray ionization mass spectrometry. Journal of the American Oil Chemists' Society. 92:1533-1547.

Differentiation of the two major species of Echinacea (E. augustifolia and E. purpurea) using a flow injection mass spectrometric (FIMS) fingerprinting method and chemometric analysis - (Peer Reviewed Journal)
Lu, Y., Chen, P. 2015. Differentiation of the two major species of Echinacea (E. augustifolia and E. purpurea) using a flow injection mass spectrometric (FIMS) fingerprinting method and chemometric analysis. Analytical Methods. 4:246-251.

Myrosinase-dependent and –independent formation and control of isothiocyanate products of glucosinolate hydrolysis - (Peer Reviewed Journal)
Angelino, D., Dosz,.B., Sun, J., Hoeflinger, J.L., Van Tassell, M.L., Chen, P., Harnly, J.M., Miller, M.J., Jeffery, E.H. 2015. Myrosinase-dependent and –independent formation and control of isothiocyanate products of glucosinolate hydrolysis. Frontiers in Plant Science. doi: 10.3389/fpls.2015.00831.

Critical ratios for structural analysis of triacylglycerols using mass spectrometry - (Peer Reviewed Journal)
Byrdwell, W.C. 2015. Critical ratios for structural analysis of triacylglycerols using mass spectrometry. Lipid Technology. 27:11.

FlavonQ: An Automated Data Processing Tool for Profiling Flavone/flavonol Glycosides Using Ultra High-performance Liquid Chromatography Diode Array Detection and High-Resolution Accurate-Mass Mass Spectrometry (UHPLC HRAM-MS) - (Peer Reviewed Journal)
Zhang, M., Sun, J., Chen, P. 2015. FlavonQ: An Automated Data Processing Tool for Profiling Flavone/flavonol Glycosides Using Ultra High-performance Liquid Chromatography Diode Array Detection and High-Resolution Accurate-Mass Mass Spectrometry (UHPLC HRAM-MS). Analytical Chemist. 87:9974-9981.

Comparison of Flow Injection MS, NMR, and DNA Sequencing: Methods for Identification and Authentication of Black Cohosh (Actaea racemosa) - (Peer Reviewed Journal)
Harnly, J.M., Chen, P., Sun, J., Huang, H., Colson, K., Yu, J., Mccoy, J.H., Harbaugh Reynaud, D.T., Harrington, P.B., Fletcher, E. 2015. Comparison of Flow Injection MS, NMR, and DNA Sequencing: Methods for Identification and Authentication of Black Cohosh (Actaea racemosa). Planta Medica. 82:250-262.

Differentiation of whole grain and refined wheat (T. aestivum) flour using a fuzzy mass spectrometric fingerprinting and chemometric approaches - (Peer Reviewed Journal)
Geng, P., Harnly, J.M., Chen, P., Luthria, D.L., Zhang, M. 2015. Differentiation of whole grain and refined wheat (T. aestivum) flour using a fuzzy mass spectrometric fingerprinting and chemometric approaches. Journal of Agricultural and Food Chemistry. 407:7875-7888.

Fast comprehensive analysis of vitamin D and triacylglycerols in dietary supplements using multiple parallel mass spectrometers - (Peer Reviewed Journal)
Byrdwell, W.C. 2015. Fast comprehensive analysis of vitamin D and triacylglycerols in dietary supplements using multiple parallel mass spectrometers. Lipid Technology. 27:7.

Differentiation of whole grain from refined wheat (T. aestivum) flour using lipid profile of wheat bran, germ, and endosperm with UHPLC-HRAM mass spectrometry” - (Peer Reviewed Journal)
Geng, P., Harnly, J.M., Chen, P. 2015. Differentiation of whole grain from refined wheat (T. aestivum) flour using lipid profile of wheat bran, germ, and endosperm with UHPLC-HRAM mass spectrometry”. Journal of Agricultural and Food Chemistry. 63:6189-6211.

Influence of gelatinization on the extraction of phenolic acids from wheat fractions - (Peer Reviewed Journal)
Lu, Y., Luthria, D.L. 2015. Influence of gelatinization on the extraction of phenolic acids from wheat fractions. Food Chemistry. 194:1138-42.

Fingerprinting profile of polysaccharides from Lycium barbarum using multiplex approaches and chemometrics - (Peer Reviewed Journal)
Lu, W., Xu, J., Zhu, R., Zhu, Y., Zhao, Y., Chen, P., Pan, C., Yao, W., Gao, X. 2015. Fingerprinting profile of polysaccharides from Lycium barbarum using multiplex approaches and chemometrics. International Journal of Biological Macromolecules. 3:78:230-237.

Discrimination of Aurantii Fructus Immaturus and Fructus Poniciri Trifoliatae Immaturus by Flow Injection UV Spectroscopy (FIUV) and 1H NMR using Partial Least-squares Discriminant Analysis (PLS-DA) - (Peer Reviewed Journal)
Zahang, M., Zhang, Y., Harrington, P.B., Chen, P. 2015. Discrimination of Aurantii Fructus Immaturus and Fructus Poniciri Trifoliatae Immaturus by Flow Injection UV Spectroscopy (FIUV) and 1H NMR using Partial Least-squares Discriminant Analysis (PLS-DA). Analytical Letters. 49:711-722.

The updated bottom up solution applied to mass spectrometry of soybean oil in a dietary supplement gelcap Reprint Icon - (Peer Reviewed Journal)
Byrdwell, W.C. 2015. The updated bottom up solution applied to mass spectrometry of soybean oil in a dietary supplement gelcap. Analytical and Bioanalytical Chemistry. 407:5143-5160.

Metabolomic assessment reveals a stimulatory effect of calcium treatment on glucosinolates contents in broccoli microgreen Reprint Icon - (Peer Reviewed Journal)
Sun, J., Kou, L., Geng, P., Huang, H., Yang, T., Luo, Y., Chen, P. 2015. Metabolomic assessment reveals a stimulatory effect of calcium treatment on glucosinolates contents in broccoli microgreen. Journal of Agricultural and Food Chemistry. 8:63(6):1863-1868.

Bioactive phytochemicals in wheat: Extraction, analysis, processing, and functional properties - (Peer Reviewed Journal)
Luthria, D.L., Lu, Y., Mariajohn, K.M. 2015. Bioactive phytochemicals in wheat: Extraction, analysis, processing, and functional properties. Journal of Functional Foods. Doi:10.1016/j.jff.

Characterization of phenolic amides from cortex lycii by ultra high-performance liquid chromatography coupled with LTQ-Orbitrap mass spectrometry - (Peer Reviewed Journal)
Zhang, J., Guan, S., Sun, J., Liu, T., Chen, P., Feng, R., Chen, X., Hou, J., Yang, W., Wu, W., Yang, M., Guo, D. 2014. Characterization of phenolic amides from cortex lycii by ultra high-performance liquid chromatography coupled with LTQ-Orbitrap mass spectrometry. Journal of Pharmaceutical and Biomedical Analysis. 407:581-95.

High fat diet leads to changes in metabolite patterns in pig plasma, fecal, and urine samples detected by a ultra-high performance liquid chromatography tandem with high resolution mass spectrometry metabolomic study - (Peer Reviewed Journal)
Sun, J., Monagas, M., Jang, S., Molokin, A., Harnly, J.M., Urban, J.F., Aguilar, G., Chen, P. 2014. High fat diet leads to changes in metabolite patterns in pig plasma, fecal, and urine samples detected by a ultra-high performance liquid chromatography tandem with high resolution mass spectrometry metabolomic study. Food Chemistry. 15:173:171-178.

Comparison of Metabolic Profiles of Three Varieties of Dry Bean (Phaseolus vulgaris L.) - (Peer Reviewed Journal)
K.M.,M., Luthria, D.L. 2015. Comparison of Metabolic Profiles of Three Varieties of Dry Bean (Phaseolus vulgaris L.). Journal of Agricultural and Food Chemistry. 80:1-12.

Characterization of near infrared spectral variance in the authentication of skim and nonfat dry milk powder collection using ANOVA-PCA, Pooled-ANOVA, and partial least squares regression - (Peer Reviewed Journal)
Harnly, J.M., Harrington, P., Jablonski, J., Chang, C., Botros, L., Potts, A., Moore, J., Bergana, M., Wehling, P. 2014. Characterization of near infrared spectral variance in the authentication of skim and nonfat dry milk powder collection using ANOVA-PCA, Pooled-ANOVA, and partial least squares regression. Journal of Agricultural and Food Chemistry. 62:8060-8067.

Influence of postharvest storage, processing, and extraction methods on the analysis of phenolic phytochemicals - (Book / Chapter)
Lu, Y., Luthria, D.L. 2014. Influence of postharvest storage, processing, and extraction methods on the analysis of phenolic phytochemicals. American Chemical Society Symposium Series. 1185:3-31.

Profiling of Glucosinolates and Flavonoids in Rorippa indica (Linn.) Hiern. (Cruciferae) by UHPLC-PDA-ESI/HRMSn. - (Peer Reviewed Journal)
Lin, L., Sun, J., Chen, P., Zhang, R., Fan, X., Li, L., Harnly, J.M. 2014. UHPLC-DAD-ESI/HRMSn method to identify the glucosinolates and flavonoids of Rorippa montana (Wall) Small.. Journal of Agricultural and Food Chemistry. 62:6118-6129.