SIRIUS-CSI:FingerID (version 4.9.8+galaxy4)

MSP file (output from Create MSP tool):

Select SIRIUS-CSI:FingerID Database:

Mass deviation of the fragment peaks in ppm:

Maximum number of candidates in the output:

Ion mode:

Analysis used:

Schema:

Schema used for the MSP file (auto will try to determine the schema automatically)

Choose how additional metadata columns are extracted:

The SIRIUS-CSI:Fingerid output can have additional metadata columns added; these can be either extracted from all MSP parameters or from the 'Name' and 'RECORD_TITLE' MSP parameters. Additionally, columns can be added from the 'Name' or 'RECORD_TITLE' parameters by splitting on | and : e.g. 'MZ:100.2 | RT:20 | xcms_grp_id:1' would create MZ,RT and xcms_grp_id columns

Minimum number of MS/MS peaks:

How to handle adducts:

Choose whether to include a suspect list

SIRIUS-FingerID

Description

SIRIUS is a java-based software framework for discovering a landscape of de-novo identification of metabolites using single and tandem mass spectrometry. SIRIUS uses isotope pattern analysis for detecting the molecular formula and further analyses the fragmentation pattern of a compound using fragmentation trees. Website: https://bio.informatik.uni-jena.de/software/sirius/

Parameters

1. MSP file

MSP file created using Create MSP tool

2. Select SIRIUS-CSI:FingerID Databases

The following databases are available:

PubChem
HMDB
KEGG
KNApSAcK
BioCyc
Bio (default in CLI)
All

3. Mass deviation of the fragment peaks in ppm

Allowed mass deviation of the fragment peaks.

4. The maximum number of candidates in the output

Set the top X candidates to return.

5. Ion mode

Positive
Negative

6. Analysis used

Orbitrap
qTOF
FT-ICR

If you want to analyze spectra measured with Orbitrap or FT-ICR, you should specify the appropriate analysis profile. A profile is a set of configuration options and scoring functions SIRIUS 3 will use for its analysis. For example, the Orbitrap and FT-ICR profiles have tighter constraints for the allowed mass deviation but do not rely so much on the intensity of isotope peaks.

Developers and contributors

Jordi Capellades (j.capellades.to@gmail.com) - Universitat Rovira i Virgili (SP)
Thomas N Lawson (t.n.lawson@bham.ac.uk) - University of Birmingham (UK)
Simon Bray (sbray@informatik.uni-freiburg.de) - University of Freiburg (Germany)
Ralf Weber (r.j.weber@bham.ac.uk) - University of Birmingham (UK)