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csi-fingerid.org

CSI:FingerId

CSI:FingerId is a search engine for searching molecular structures in PubChem using tandem mass spectra.

http://www.csi-fingerid.org/

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CSI:FingerId | csi-fingerid.org Reviews
<META>
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CSI:FingerId is a search engine for searching molecular structures in PubChem using tandem mass spectra.
<META>
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1 1 input data
2 3 compound identification
3 parent mass
4 molecular formula
5 optional
6 ionization
7 m na
8 chemical alphabet
9 chnops
10 chnops halogens
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1 input data,3 compound identification,parent mass,molecular formula,optional,ionization,m na,chemical alphabet,chnops,chnops halogens,all elements,allowed mass deviation,any bio database,hmdb,datasets,gnps,massbank,magma,and metfrag,csi fingerid,news
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CSI:FingerId | csi-fingerid.org Reviews

https://csi-fingerid.org

CSI:FingerId is a search engine for searching molecular structures in PubChem using tandem mass spectra.

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bio.informatik.uni-jena.de bio.informatik.uni-jena.de

Software | Lehrstuhl Bioinformatik Jena

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

Friedrich-Schiller-Universität Jena, Fakultät für Mathematik und Informatik. Lehre in früheren Semestern. Searches a tandem mass spectrum of a small compound (metabolite) in a molecular structure database such as PubChem. It combines fragmentation trees (combinatorics and maximum a posteriori estimation) with molecular fingerprints (machine learning), making it possibly the strongest search engine that is currently out there. It will search different databases for molecular structures. Enables the assess...

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2 Molecular Formula Prediction. Compounds have to be contained in:. MetaCyc, KEGG or KNApSAcK. We have updated the site to 1.0.1. CSI:FingerId is now trained on GNPS 1.2.8 as well as on Orbitrap and Q-TOF spectra from Massbank. The candidate list now contains a simple filter function to only display compound candidates that are contained in some bio databases. There will be further updates within the next days and weeks. February 2nd, 2016. Our paper for CSI:FingerID has appeared! September 22nd, 2015.

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