Improvement of the chemometric variety characterization of wines by improving the detection limit for aroma compounds

Headspace-SPME followed by capillary gas chromatography/mass spectrometry w as used to investigate 90 German wines originating from different grape var ieties, vintages, and growing areas. Aromagrams obtained in single ion moni toring (SIM) and in the full scan detection mode (SCAN) of quadrupole mass spectrometer were compared, Detection limits, reproducibility, and linearit y for some aroma relevant substances were estimated over a wide concentrati on range. The advantages of SIM, data set (lower detection limit, better re producibility and linearity in the smaller concentration ranges) should be reflected in more reliable results in classification of wines. To verify th ese expectation, classification of variety by discriminant analysis was per formed with cross validation using both SIM and SCAN data sets including 19 aroma compounds, respectively.