Such band has PS-341 purchase also been reported in several FTIR studies

of roasted coffee (Kemsley et al., 1995; Lyman et al., 2003; Wang et al., 2009), attributed to carbonyl (CO) vibration in esters. Such literature reports and the fact that this band is rather weak in the spectra obtained for coffee husks are strong indications that it can be associated to lipid concentration. Several bands can be viewed in all the spectra in the range of 1700–700 cm−1. It is evident from both the raw and normalized spectra that coffee and coffee husks present considerably higher values of absorbance in the range of 1700 to 1500 cm−1 in comparison to roasted corn. Several substances that naturally occur in coffee are reported to present absorbance bands in this range,

the ‘double bond region’ as classified in accordance with the spectra segmentation presented by Stuart (2004: pp. 137–165). For example, Ribeiro et al. (2010) performed DRIFTS analysis of roasted coffees and observed lower absorbance of decaffeinated samples in the range of 1700 to 1600 cm−1. The band at 1659–1655 cm−1 has been consistently used as INCB024360 price a chemical descriptor of caffeine in FTIR spectroscopic detection and quantification of caffeine in coffee extract samples (Gallignani et al., 2008; Garrigues et al., 2000; Singh et al., 1998). Another substance that can be associated to peaks in this range is trigonelline, a pyridine that has been reported to present several bands in the range of 1650–1400 cm−1 (Szafran, Koput, Dega-Szafran, & Pankowski, 2002), and is present in both crude and roasted coffee. Some of the bands in this range may be attributed to axial deformation of C=C and C=N bonds in the aromatic ring of trigonelline (Silverstein, Webster, & Kiemle, 2005). The wavenumber range of 1400 to 900 cm−1 is characterized by vibrations of several types of bonds such as C–H, C–O, C–N and P–O (Wang et al., 2009). Chlorogenic acids, a family of esters formed between quinic acid and one to four residues of caffeic, p-coumaric and ferulic

acids, present strong absorption in the region of 1450–1000 cm−1. Carbohydrates also exhibit several absorption bands in the 1500–700 cm−1 region ( Briandet et al., 1996; Kemsley Suplatast tosilate et al., 1995), so it is expected that this class of compounds will contribute to many of the observed bands. Particularly, the skeletal mode vibrations of the glycosidic linkages in starch are usually observed in the wavenumber range of 950–700 cm−1 ( Kizil, Irudayaraj, & Seetharaman, 2002). PCA results (see Figs. 2 and 3) showed that in general there was satisfactory discrimination between roasted coffee and each specific adulterant (corn or coffee husks) regardless of the spectra pretreatment steps. A comparison of the data presented in Figs. 2 and 3 indicates that discrimination was more effective for roasted corn in comparison to roasted coffee husks.