CSI:FingerID

Version: 1.2

Website

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

Description

Compound Structure Identification:FingerID (CSI:FingerID) provides structure identification of MS/MS data. Works in combination with fragmentation tree computation (SIRIUS). Given the tandem mass spectrum of a query compound, SIRIUS computes a fragmentation tree; next, machine learning is used to predict the molecular fingerprint of the query compound. The predicted fingerprint is then compared to those of molecular structures in a database such as PubChem. CSI:FingerID is trained on GNPS, Massbank and NIST spectra. SIRIUS provides a graphical user interface; CSI:FingerID search is integrated into the SIRIUS GUI via a web service. Also allows to perform batch searches via the command-line version. In CASMI 2016, CSI:FingerID came out both first (CSI:FingerID IOKR) and second in the "Best Automatic Structural Identification - In Silico Fragmentation Only" category. CSI:FingerID correctly identified by far the most compounds in positive ion mode.

Functionality

• Annotation/MS/Level 2a - Library Spectrum Match

Instrument Data Type

• MS/LC-MS

Approaches

Computer Skills

Basic (GUI) to advanced (command-line version)

Software Type

Desktop software (SIRIUS) plus web service (CSI:FingerID)

Interface

Graphical User Interface and command-line version

Operating System (OS)

• Unix/Linux
• Mac OS
• Windows

Language

Dependencies

Input Formats - Open

The parent mass, MS1 and MS/MS1

Input Formats - Proprietary

N/A

Published

2015

Last Updated

2018

License

GNU public license

Paper

https://www.ncbi.nlm.nih.gov/pubmed/26392543

PMID

26392543