Table 2.

Correlation parameter $R^2$ for the investigated metabolites for the comparison between the known actual concentrations of the 10 spectra of the Latin-square design and the concentration values obtained by either MetaboDecon1D (a) or AMIX (b) are shown. Furthermore, the correlations between AMIX and MetaboDecon1D are given (c). ${}^a$ For the lowest concentration value of ethanolamine at 0.010 mmol/L signals were below the noise threshold. ${}^b$ For the three lowest concentration values of taurine at 0.010, 0.020 and 0.039 mmol/L signals were below the noise threshold. ${}^c$ For TMAO no values could be determined as one signal of betaine exactly overlaps with the singlet signal of TMAO at 3.25 ppm.

Metabolites	(a)	(b)	(c)	(Selected Signals)
acetic acid	0.9991	0.9992	0.9998	1.91 ppm
alanine	0.9991	0.9979	0.9995	1.48 ppm
betaine	0.9994	0.9969	0.9973	3.25; 3.89 ppm
citric acid	0.9998	1.0000	0.9999	2.56; 2.65 ppm
creatinine	0.9994	1.0000	0.9992	3.05; 4.05 ppm
ethanolamine ${}^a$	0.9999	1.0000	0.9999	3.81 ppm
glycine	0.9989	1.0000	0.9989	3.56 ppm
histidine	0.9993	0.9997	0.9985	3.12; 3.22; 3.97; 7.05; 7.77 ppm
taurine ${}^b$	0.9996	0.9989	0.9976	3.41 ppm
TMAO ${}^c$	-	-	-	3.25 ppm