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Table 1 Parameter values used for aligning the 12 synthetic data sets and the real proteomic (P1 and P2) and metabolomic (M1 and M2) data sets using the RANSAC and Join aligners.

From: MZmine 2: Modular framework for processing, visualizing, and analyzing mass spectrometry-based molecular profile data

Parameter

12 synthetic data sets

Proteomics data

Metabolomics data

  

Data set P1

Data set P2

Data set M1

Data set M2

m/z tolerance

0.05 m/z

1.5 m/z

1.5 m/z

0.03 m/z

0.025 m/z

RT tolerance after correction

0:25

02:30

2:30

00:50

00:30

RT tolerance

0:50

03:30

05:00

00:30

00:30

RANSAC iterations

5000

50000

50000

15000

15000

Minimum number of points

20%

2.00%

0.10%

20.00%

20.00%

Threshold value

4 seconds

4 seconds

15 seconds

4 seconds

4 seconds

Non-linear model

yes

yes

no

yes

yes