Computational protocol: A Metabolomic Approach to Target Compounds from the Asteraceae Family for Dual COX and LOX Inhibition

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Protocol publication

[…] The mass spectral raw data (along with the retention time - RT) of all samples were sliced to positive and negative datasets using the MassConvert tool from ProteoWizard [] and then converted to the .mzML format prior to importing to MZmine 2.10 for data treatment. MZmine [] is an open source software used to perform deconvolution (threshold: 5%; RT: Range 12 s; min. relative height: 15%), deisotoping (m/z tolerance: 0.001; RT tolerance: 6s), alignment (join aligner m/z tolerance: 1 ppm; RT tolerance: 30 s; weight for m/z: 15 and for RT: 10), gap filling (intensity, m/z and RT tolerance respectively: 1%; 0.001 m/z and 30 s) and dereplication [,,]. After removing a few non-peak-shape features by visual inspection, both data sets were exported from MZmine as csv files for further statistical analysis. These files contained the identification number, m/z, retention time and area of each peak.The mass spectral raw data was also processed with Sieve 2.0.180Ā® (Thermo ScientificĀ©) using the default parameters. This software works in a very similar way to MZmine. […]

Pipeline specifications

Software tools ProteoWizard, MZmine
Application MS-based untargeted proteomics