Table 2. Major spectral peaks responsible for the Gleason score discrimination and proposed biomolecular assignments for (A) discriminant function 1 and (B) for discriminant function 2.
| Direction | Wavenumber (cm−1) | Proposed biomolecular assignment |
|---|---|---|
| (A) | ||
| +ve | 1063 | C-O stretch, deoxyribose/ribose, DNA, RNA |
| +ve | 1261 | Amide III (NH bend (55%), C-C stretch (19%), C-N stretch (15%), CO bend (11%)) |
| +ve | 1265 | Amide III ((NH bend (55%), C-C stretch (19%), C-N stretch (15%), CO bend (11%)) or PO2− stretch, RNA, DNA |
| +ve | 1541 | Amide II of α-helical structures (NH bend (43%), C-N stretch (29%), CO bend (15%), C-C stretch (9%), N-C stretch (8%)) |
| +ve | 1653 | Amide I of α-helical structures or unordered (C-O stretch (76%), C-N stretch (14%), CCN deformation (10%)) |
| +ve | 2910 | C-H stretch (asymmetric) of >CH2 in fatty acids, lipids, proteins |
| +ve | 2920 | C-H stretch (asymmetric) of >CH2 in fatty acids, lipids, proteins |
| +ve | 2966 | C-H stretch (asymmetric) of CH3 in fatty acids, lipids, proteins |
| −ve | 1086 | C-O, C-C stretches, C-O-H, C-O-C deformation of carbohydrates or PO2− symmetric stretch of phosphodiester group in nucleic acids and phospholipids |
| −ve | 1151 | C-O, C-C stretch, C-O-H, C-O-C deformation of carbohydrates or C-OH stretch of serine, threonine, tyrosine in cell proteins |
| −ve | 1460 | CH3 antisymmetric bend |
| −ve | 1473 | CH2 scissoring |
| −ve | 1616 | Amide I of aggregated strand protein structures (C-O stretch (76%), C-N stretch (14%), CCN deformation (10%)) |
| −ve | 1650 | Amide I of α-helical protein structures (C-O stretch (76%), C-N stretch (14%), CCN deformation (10%)) |
| −ve | 1686 | Amide I of antiparallel β-sheet/aggregated strand protein structures (C-O stretch (76%), C-N stretch (14%), CCN deformation (10%)) |
| −ve | 2848 | C-H symmetric stretch of >CH2 in fatty acids, lipids and proteins |
| −ve | 2895 | C-H stretch of C-H in methine groups |
| −ve | 2955 | C-H asymmetric stretch of -CH3 in fatty acids, lipids and proteins |
| (B) | ||
| +ve | 1065 | C-O stretch, deoxyribose/ribose, DNA, RNA |
| +ve | 1558 | Amide II (NH bend (43%), C-N stretch (29%), CO bend (15%), C-C stretch (9%), N-C stretch (8%)) |
| +ve | 1653 | Amide I of α-helical or unordered structures (C-O stretch (76%), C-N stretch (14%), CCN deformation (10%)) |
| +ve | 1683 | Amide I of turns or antiparallel β-sheet structures (C-O stretch (76%), C-N stretch (14%), CCN deformation (10%)) |
| +ve | 2850 | C-H symmetric stretch of -CH2 in fatty acids, lipids and proteins |
| +ve | 2955 | C-H antisymmetric stretch of -CH3 in fatty acids, lipids and proteins |
| −ve | 1532 | Amide II of β-sheets (NH bend (43%), C-N stretch (29%), CO bend (15%), C-C stretch (9%), N-C stretch (8%)) |
| −ve | 1577 | Amide II (NH bend (43%), C-N stretch (29%), CO bend (15%), C-C stretch (9%), N-C stretch (8%)) |
| −ve | 1621 | Amide I of aggregated strand structures (C-O stretch (76%), C-N stretch (14%), CCN deformation (10%)) |
| −ve | 1664 | Amide I of turns 310 helical structure (C-O stretch (76%), C-N stretch (14%), CCN deformation (10%)) |
| −ve | 1672 | Amide I of turns structure (C-O stretch (76%), C-N stretch (14%), CCN deformation (10%)) |
| −ve | 2920 | C-H stretch (asymmetric) of >CH2 in fatty acids, lipids, proteins |
Spectral assignments taken from references Meurens et al (1996); Tamm and Tatulain (1997); Dovbeshko et al (2000); Naumann (2001); Cai and Ram Singh (2004); and Meade et al (2007).