Table 3.

Single-peak analysis for the discrimination of C. haemulonii sensu stricto and C. haemulonii variety vulnera.

Peak (m/z)	ClinProToolsTM				FlexAnalysisTM
	AUC1	Dave2	PWKW3	PAD4	Ave15	Ave2	AUC6	Cut-off6	Sensitivity (%)	Specificity (%)
5106	0.95	1.82	<0.0001	<0.0001	10.46	17.88	0.81	2.77	96.5	74.86
5670	0.93	1.94	<0.0001	<0.0001	16.65	18.85	0.90	3.01	94.77	77.05
6878	0.92	3.51	<0.0001	<0.0001	12.89	15.53	0.95	2.89	92.44	94.54
13750	0.96	1.51	<0.0001	<0.0001	5.09	59.01	0.98	6.04	94.19	96.17
14046	0.95	0.27	<0.0001	0.00335	23.37	26.06	0.77	2.01	70.35	77.60

Peaks with the best performances according to ClinProTools^TM and FlexAnalysis^TM softwares.

¹AUC, area under the curve; ²Dave, difference between the maximal and the minimal average peak area/ intensity of the groups; ³PWKW, p-value of Wilcoxon/Kruskal–Wallis test (range: 0–1; 0 = good); ⁴PAD: p-value of Anderson–Darling test, <0.05 indicates data not normally distributed; gives information about normal distribution (range: 0–1; 0 = not normal distributed); ⁵Ave, area/intensity average of a group from C. haemulonii sensu stricto (1) and C. haemulonii var. vulnera (2); ⁶AUCs and signal-to-noise cutoff values were obtained from ROC curve constructed by SPSS Version 18.0 with the using of FlexAnalysis.