Meet Kai and Marcus at Metabolomics 2017

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Kai and Marcus will give talks at Metabolomics conference 2017 in Brisbane on Wed, June 28th.
Kai will talk about CANOPUS, the new tool for compound category prediction. Marcus will discuss ZODIAC, a method for comprehensive molecular formula identification on complete LC/MS runs with tandem mass spectra.

SIRIUS+CSI:FingerID 3.5 released

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Our new version, Sirius 3.5, comes with several advancements. Download and use it here.
We have a new overview tab for CSI:FingerID hits which displays results of structure search for multiple molecular formulas.
You can examine the predicted fingerprint of each compound (and molecular formula) independently of any database.
We now offer the possibility to create and search in custom structure databases.
Besides, we have a new bayesian networks scoring function for CSI:FingerID which considers dependencies between different molecular properties.
This and much more.

SIRIUS hotfix

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We released a patch for SIRIUS+CSI:FingerID (now version 3.4.1) that fixes some critical bugs. We recommend everybody to download the newest version of SIRIUS.

SIRIUS+CSI:FingerID 3.4 released

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A new Sirius version is available. We included new features to enable a more intuitive workflow. We hope you’ll like it. Download and use it here.
We provide element prediction using isotope pattern. CSI:FingerID now predicts more molecular properties which improves structure identification.
Besides we fundamentally changed the structure of the result output generated by the command line tool to its final version. This means you might have to adjust  your workflow.

 

 

 

Sirius release 3.4 is coming soon

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During the next few days we will release Sirius 3.4

This will be a major release containing several changes on the command line interface.
You may have to adjust existing scripts to get them work with the finalized command line interface.

SIRIUS+CSI:FingerID for Mac OSX

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SIRIUS+CSI:FingerID is no available for Mac. You can download it here. A few highlights of the new version:

  • Searching your tandem mass spectra in molecular databases using CSI:FingerId
  • Restrict the SIRIUS molecular formula identification to formulas appearing in molecular databases – or search through the whole space of possible formulas. It’s up to you.
  • Sort you identification results by confidence such that more reliable identifications (e.g. from high quality spectra or easy recognizable compounds) are separated from bogus identifications.
  • Predict structural features and substructures from tandem mass spectra and visualize them in your candidate structure list.

Don’t hesitate to give us your feedback, report bugs or suggesting new features. Just write to

SIRIUS+CSI:FingerID release

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SIRIUS+CSI:FingerID leaves the alpha state. You can download it here. A few highlights of the new version:

  • Searching your tandem mass spectra in molecular databases using CSI:FingerID
  • Restrict the SIRIUS molecular formula identification to formulas appearing in molecular databases – or search through the whole space of possible formulas. It’s up to you.
  • Sort you identification results by confidence such that more reliable identifications (e.g. from high quality spectra or easy recognizable compounds) are separated from bogus identifications.
  • Predict structural features and substructures from tandem mass spectra and visualize them in your candidate structure list.

Don’t hesitate to give us your feedback, report bugs or suggesting new features. Just write to

SIRIUS+CSI:FingerID alpha release

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The CASMI winner methods SIRIUS and CSI:FingerID are now available as a user interface. This allows users to batch process their spectra; which was not possible for the web application of CSI:FingerID.

You can try an early alpha version of SIRIUS+CSI:FingerID here.

Within the next three weeks we will release the final 3.1.4 version. Please report bugs to .

Meet us at Metabolomics 2016

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Kai, Franziska and Marcus are visiting the Metabolomics in Dublin from Monday, 27 June 2016 to Thursday, 30 June 2016.

Franziska is giving a talk on  the Significance of metabolite identifications from searching mass spectral libraries.
Marcus will speak about our new Confidence score for CSI:FingerID identifications.
Kai will present the new SIRIUS 3.2 release.

CSI:FingerID: Best automated method in CASMI contest

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CSI:FingerID participated in this year’s CASMI (Critical Assessment of Small Molecule Identification) contest for automated methods identifying compounds solely by mass spectral data without additional meta data (category 2). IOKR, the new prediction method within CSI:FingerID, won this category. Standard CSI:FingerId prediction method ranked 2nd best. For positive ionization, CSI:FingerID identified more than twice as much compounds than any other method.

We are pleased that SIRIUS and CSI:FingerID were successfully used by many other contestants in category 1.

You can try CSI:FingerID on http://www.csi-fingerid.org/. A commandline version as well as a user interface which allows batch processing of MS/MS data will be released soon. We will also integrate the new IOKR prediction method into the CSI:FingerID web interface.