Overskrift her Navn på oplægsholder Navn på KU- enhed For at ændre ”Enhedens navn” og ”Sted og dato”: Klik i menulinjen, vælg ”Indsæt” > ”Sidehoved / Sidefod”. Indføj ”Sted og dato” i feltet for dato og ”Enhedens navn” i Sidefod NTDR, 2012 Lab 7, PCA of small data set Beeromics, groups 3 and 4 Nils Nyberg NPR, Department of Drug Design and Pharmacology

NMR-Techniques in Drug Research, 2010 Dias 2 Differences and similarities among beers 500 µL Beer µL 1 M phosphate buffer (pD 7.4), D 2 O 6 different beers, 4 tubes/sample, analyzed twice = 48 spectra Water signal suppression by presaturation Royal Classic Royal Stout Royal English Ale Carlsberg Classic Carl’s Special Tuborg Classic

NMR-Techniques in Drug Research, 2010 Dias 3 Spectra

NMR-Techniques in Drug Research, 2010 Dias 4 Spectra

NMR-Techniques in Drug Research, 2010 Dias 5 PCA on whole range Calibrated and Normalized using the internal reference signal from DSS at 0.0 ppm 218 buckets 0.04 ppm/bucket Pareto scaled

NMR-Techniques in Drug Research, 2010 Dias 6 PCA on whole range Loadings: Differences in sugar signals

NMR-Techniques in Drug Research, 2010 Dias 7 PCA on aromatic range; ppm Calibrated and Normalized using the internal reference signal from DSS at 0.0 ppm 319 buckets 0.01 ppm/bucket Pareto scaled

NMR-Techniques in Drug Research, 2010 Dias 8 PCA on aromatic range; ppm Calibrated and Normalized using the internal reference signal from DSS at 0.0 ppm 319 buckets 0.01 ppm/bucket Pareto scaled

NMR-Techniques in Drug Research, 2010 Dias 9 PCA on aromatic range; ppm Calibrated and Normalized using the internal reference signal from DSS at 0.0 ppm 319 buckets 0.01 ppm/bucket Pareto scaled

NMR-Techniques in Drug Research, 2010 Dias 10 PCA on aromatic range Loadings: Specific signals highlighted, but not possible to identify signals