Table 1.

Summary of reproducible metabolites per sample pair and reproducible sample pairs per metabolite for Tech, BioTech and Bio data sets

Data set		Percentage of reproducible metabolites per sample pair			Percentage of reproducible sample pairs per metabolite
		> 70%	> 80%	> 90%	> 70%	> 80%	> 90%
Tech	Operator layer	100.00	100.00	0.00	82.09	82.09	82.09
	Spike-in layer	88.89	11.11	0.00	81.28	81.05	80.23
	Replicate layer	100.00	92.59	0.00	85.23	84.30	83.02
BioTech	Biological layer	49.85	9.59	0.73	64.44	60.80	55.07
	Technical layer	90.08	0.76	0.25	68.29	63.78	59.09
Bio	Biological layer	98.52	92.40	76.95	88.84	84.32	76.78

The columns of proportion of reproducible metabolites per sample pair $>70/80/90\%$ indicate that proportion of sample pairs of replicate experiments with reproducible metabolites per sample pair greater than $70/80/90\%$. The columns of proportion of reproducible sample pairs per metabolite $>70/80/90\%$ indicate that proportion of metabolites with reproducible sample pairs per metabolite greater than $>70/80/90\%$