SIRIUS

Version: 4.0

Website

https://bio.informatik.uni-jena.de/software/sirius/

Description

Sum formula identification by ranking isotope patterns using mass spectrometry (SIRUS) resolves the sum formula of a compound from its fragmented features using PubChem. The sum formula is calculated using the input mass and the natural isotope distribution. It does not aim to identify the 2D structure of the compound - only the sum formula. As of version 3.2 SIRIUS now has CSI:FingerID integration.

Functionality

• Annotation/MS/Level 4 - Unequivocal Molecular Formula

Instrument Data Type

• MS/MSn

Approaches

Computer Skills

Advanced

Software Type

Package

Interface

• Command line interface
• Graphical user interface

Operating System (OS)

• Unix/Linux
• Mac OS
• Windows

Language

Javascript, HTML, PHP, MySQL

Dependencies

N/A

Input Formats - Open

List of peaks

Input Formats - Proprietary

N/A

Published

2009

Last Updated

2018

License

GPL

Paper

https://www.ncbi.nlm.nih.gov/pubmed/19015140

PMID

19015140