Indirect Nuclear Magnetic Resonance (NMR) Spectroscopic Determination of Acrylamide in Coffee Using Partial Least Squares (PLS) Regression

Acrylamide is probably carcinogenic to humans (International Agency for Research on Cancer, group 2A) with major occurrence in heated, mainly carbohydrate-rich foods. For roasted coffee, a European Union benchmark level of 400 µg/kg acrylamide importance. Regularly, the contents are controlled using liquid chromatography combined tandem mass spectrometry (LC–MS/MS). This reference method reliable and precise but laborious because necessary sample clean-up procedure instrument requirements. research investigates possibility predicting content from proton nuclear magnetic resonance (NMR) spectra that already recorded other purposes coffee control. In NMR spectrum not directly quantifiable, so aim was establish correlation between value corresponding by means partial least squares (PLS) regression. Therefore, 40 commercially available samples LC–MS/MS data were used as calibration data. To test accuracy robustness model its limitations, 50 extreme roasting degrees blends additionally prepared set. The PLS shows an applicability varieties Coffea arabica C. canephora, which medium very dark drum or infrared roasters. root mean square error prediction (RMSEP) 79 (n = 32). current judged suitable predict values samples.