title: Application of Attenuated Total Reflectance-Fourier Transformed Infrared (ATR-FTIR) Spectroscopy To Determine the Chlorogenic Acid Isomer Profile and Antioxidant Capacity of Coffee Beans.
abstract: The chlorogenic acid isomer profile and antioxidant activity of both green and roasted coffee beans are reported herein using ATR-FTIR spectroscopy combined with chemometric analyses. High-performance liquid chromatography (HPLC) quantified different chlorogenic acid isomer contents for reference, whereas ORAC, ABTS, and DPPH were used to determine the antioxidant activity of the same coffee bean extracts. FTIR spectral data and reference data of 42 coffee bean samples were processed to build optimized PLSR models, and 18 samples were used for external validation of constructed PLSR models. In total, six PLSR models were constructed for six chlorogenic acid isomers to predict content, with three PLSR models constructed to forecast the free radical scavenging activities, obtained using different chemical assays. In conclusion, FTIR spectroscopy, coupled with PLSR, serves as a reliable, nondestructive, and rapid analytical method to quantify chlorogenic acids and to assess different free radical-scavenging capacities in coffee beans.
authors.affiliation: Food, Nutrition, and Health Program, Faculty of Land and Food Systems, The University of British Columbia , 2205 East Mall, Vancouver, British Columbia V6T 1Z4, Canada.
authors.forename: Ningjian
authors.initials: N
authors.lastname: Liang
authors.affiliation: Food, Nutrition, and Health Program, Faculty of Land and Food Systems, The University of British Columbia , 2205 East Mall, Vancouver, British Columbia V6T 1Z4, Canada.
authors.forename: Xiaonan
authors.initials: X
authors.lastname: Lu
authors.affiliation: Food, Nutrition, and Health Program, Faculty of Land and Food Systems, The University of British Columbia , 2205 East Mall, Vancouver, British Columbia V6T 1Z4, Canada.
authors.forename: Yaxi
authors.initials: Y
authors.lastname: Hu
authors.affiliation: Food, Nutrition, and Health Program, Faculty of Land and Food Systems, The University of British Columbia , 2205 East Mall, Vancouver, British Columbia V6T 1Z4, Canada.
authors.forename: David D
authors.initials: DD
authors.lastname: Kitts
mesh_terms: D000975:Antioxidants / Q000737:chemistry*; D002726:Chlorogenic Acid / Q000737:chemistry*; D040503:Coffea / Q000737:chemistry*; D007536:Isomerism; D012639:Seeds / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods*
chemical_list: D000975:Antioxidants; D002726:Chlorogenic Acid
keywords: FTIR; antioxidant activity; chemometrics; chlorogenic acid isomer; coffee