Feature table file

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Show demo feature table

File	File Description	Download
PA14 XCMS feature table	This is a LC-ESI-MS example dataset from an untargeted metabolomics experiment investigating Pseudomonas aeruginosa perturbed with different antibiotics. The feature table was generated using XCMS.
StM16 XCMS feature table	This LC-ESI-MS dataset was generated from a mixture of 16 pure standards spiked into the PA14 samples. The feature table was generated using XCMS.
StM16 MZmine feature table	This LC-ESI-MS dataset was generated from a mixture of 16 pure standards spiked into the PA14 samples. The feature table was generated using MZmine4.

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MS2 file

Show MS2 data table

Show demo MS2 data table

MS2 File	MS2 File Description	Download
PA14 MS2 file	DDA MS2 data in mzXML-format of a pool sample corresponding to the PA14 feature table.
Si16 MS2 mzXML file	DDA MS2 data in mzXML-format of a pool sample of 16 standards corresponding to the StM16 feature table.
StM16 MS2 mgf file	MGF file generated from DDA MS2 data of the StM16 mixture using MZmine4.

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Library file

Show metabolite target list

Show demo metabolite target list

Metabolite Target List	File Description	Download
PA14 Target List	A target list compiled from the Pseudomonas aeruginosa Metabolome Database (PAMDB).
StM16 target file	A target list of 16 standards.

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Neutral loss file

Show Data Table

ESI MS Adducts

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Filter the feature table

Minimum RT value (in seconds):

Maximum RT value (in seconds):

RT Range in seconds:

Filter ISF features for compound identification

Check isotopes and multiple charge states

Check C13 isotopes and multiple charge states

Correlation method

Correlation method:

Correlation threshold

Correlation threshold:

Retention time threshold (in second)

RT threshold for correlation:

RT threshold for metabolites identification:

RT threshold for precursor feature matching:

RT threshold for MS2 feature matching:

RT threshold for NL feature matching:

RT threshold for adducts feature matching:

Ion polarity and primary ions

Ion polarity:

Primary ion:

ppm

ppm for exact m/z matching:

ppm for precursor m/z matching:

ppm for MS2 m/z matching:

ppm for neutral losses m/z matching:

ppm for adducts m/z matching:

m/z difference tolerance

m/z difference tolerance for exact m/z matching::

m/z difference tolerance for precursor m/z matching:

m/z difference tolerance for MS2 m/z matching:

m/z difference tolerance for neutral losses m/z matching:

m/z difference tolerance for adductsm/z matching:

Filter by group or corgroup

Output feature table

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