Version 9 (modified by dbrentw, 4 years ago) (diff)


Overview of Files in GRITS Project

Required Objects/Files for GRITS Project

1) -> DataHeader.xml

Contains: a) Method object (

2) -> settings.xml 3) -> data.xml

Contains: a) DataHeader object ( b) Method (object c) ScanFeatures (HashMap<Integer,ScanFeatures>, key is scan number, written as <scan_num>.xml) d) Scans (HashMap<Integer,Scan>, key is scan number, The peaks in this object are written in <scan_num>.xml)

2) -> settings.xml

a) Method object is a member variable of

3) -> data.xml 4) 1 or more - <scan_number>.java

The attached files provide examples of the different file types.

For non-LC-MS/MS data (direct infusion, MS Profile, and TIM) the data are organized as follows:

1) In the GRITS project annotation folder, a single archive (.zip) is created that contains all files:

a) data.xml, dataHeader.xml, settings.xml and xml file for all scans in the project.

* Note that the first MS1 scan xml file (e.g. 1.xml) is the MS1 "overview" file containing all precursor peaks
* For TIM data (no MS1 scan) an phony (simulated) MS1 "overview" file is created (0.xml)

For LC-MS/MS data, the data are organized as follows:

1) A .zip file (e.g. at the root of the annotation folder containing the data.xml, dataHeader.xml, and settings.xml files
2) A folder w/ the name of the entry (e.g. 8014) which contains compressed files (.zip) for every MS1 file (e.g.,, etc)
3) Each individual MS1 archive (e.g. contains the xml file for the MS1 scan, all sub-scans, and the data.xml for that MS1 scan

a) The individual MS1 archives are similar to the direct infusion archives except only for the specified MS1 scan (e.g.
*There is no Peak data in the data.xml file in the main archive (e.g. The Peak data are in the data.xml files for the individual MS1 scans (e.g.

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