Example files of the PeakML file format

Toy file

A small example file containing peak sets from nine samples and example of annotation stutcure in PeakML. Example file

PeakML files from example provided in "Advanced processing"

In "Advanced processing" tutorial a working example is given on generic processing pipe-line of the LC/MS data set. Data set contains measurements from three different conditions and three biological replicates were recorded at each condition.

Peaks extracted with centWave algorithm from XCMS

Condition 1: replicate A, replicate B, replicate C
Condition 2: replicate A, replicate B, replicate C
Condition 3: replicate A, replicate B, replicate C

Combined biological replicates:

Condition 1
Condition 2
Condition 3

Output files after RSD filtering:

Condition 1
Condition 2
Condition 3

Output files after RSD filtering (rejected peak sets):

Condition 1
Condition 2
Condition 3

RSD filtered data combined together across conditions:

Data file

Output file from mzmathc.ipeak.util.Recovery tool:

Data file

Data file after filtering on the number of detections:

Data file

Data file after matching related peaks between peak sets:

Data file
Base peaks file

Data file after peak identification from data bases:

Data file
Base peaks file