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. 2014 Oct 20;9(10):e110723. doi: 10.1371/journal.pone.0110723

Table 1. Chemical profiles.

BGC type I BGC type II BGC type III BGC type IV
ICP-OES K Si Ba
Mn Cu
Ca Fe
P
Zn
FT-IR RC = O(1722–1647) C-H (3037–2864)
C = C or C-H orRS = O (879–849) O-H (3356–3055)
1H-NMR Phe (7.41, 7.39,7.37, 7.35, 7.33) 7.94 7.96 protein
Tyr 7.19 7.70 7.84 formate 8.45
Ser (4.00, 3.94,3.83) 7.56 Phe 7.31
lactate (4.12,4.10, 1.32, 1.30) 7.04 Ser (4.03, 3.92, 3.80)
Lys or Ala 3.72 pyroglutamate (4.16, 2.50, 2.47, 2.44, 2.34, 2.09, 2.07, 2.04,2.02, 2.00)
Gly 3.55 Ala or Lys 3.69 Lys (3.75, 3.09)
Lys (3.06, 3.04,3.01, 1.94) Ala (3.67, 1.44)
pyroglutamate2.41 Gly (3.58, 3.51)
Ala (1.49, 1.46) ketone (1.59, 1.57)
7.84 amine or formaldehydel or methanol (3.38, 3.34)
7.09 Val (1.10, 1.08)
6.65 8.08 7.94 7.91 7.87 7.817.79 7.56
7.22 7.07 7.04 7.02 4.08 4.06 3.90
3.87 3.78 3.65 3.63 3.60 3.48 3.45
3.42 3.40 3.32 3.28 3.26 3.22 3.20
3.17 3.13 2.99 2.96 2.93 2.91 2.88
2.85 2.81 2.77 2.75 2.69 2.67 2.64
2.62 2.60 2.57 2.54 2.30 2.28 2.26
2.22 2.20 2.16 2.12 1.89 1.86 1.84
1.82 1.80 1.78 1.76 1.74 1.72 1.68
1.66 1.64 1.62 1.53 1.51 1.41 1.39
1.37 1.35 1.28 1.26 1.23 1.21 1.18
1.16 1.13 0.92 0.89 0.87 0.84 0.82
0.80 0.78

The chemical profile for the BGC types were divided by ICP-OES, FT-IR and 1H-NMR variables (omitted groups of variables are those with no high positive statistical dependence for the BGC type). Variables for ICP-OES are elements. Variables for FT-IR are the integrated area corresponding to the chemical bond in interval of wavelength (cm−1) showed in parentheses. Variables for 1H-NMR are the integrated area for the buckets (chemical shifts) in ppm; values in parentheses are chemical shifts assigned to the same compound or organic function.