Archive for the ‘MS Structure Identification’ Category

GUEST POST by Emma Schymanski: Suspect Screening with MetFrag and the CompTox Chemistry Dashboard   Leave a comment

Identifying “known unknowns” via suspect and non-target screening of environmental samples with the in silico fragmenter MetFrag (http://msbi.ipb-halle.de/MetFragBeta/) typically relies on the large compound databases ChemSpider and PubChem (see e.g. Ruttkies et al 2016). The size of these databases (over 50 and 90 million structures, respectively), yield many false positive hits of structures that were […]

Posted December 8, 2017 by tony in MS Structure Identification

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Open Science for Identifying “Known Unknown” Chemicals http://dx.doi.org/10.1021/acs.est.7b01908   Leave a comment

I am happy to announce the publishing of an article regarding “Open Science for Identifying “Known Unknown” Chemicals” at http://dx.doi.org/10.1021/acs.est.7b01908. I have been involved with two other articles about the identification of “Known Unknowns”. The first one was a ChemSpider article: “”Identification of “known unknowns” utilizing accurate mass data and ChemSpider”. Journal of The American […]

Comparing the EPA CompTox Dashboard with ChemSpider for MS-based Structure Identification   Leave a comment

It’s almost ten years, this April, since ChemSpider was released to the public at the 233rd ACS meeting in Chicago. For two years, prior to being acquired by RSC in May 2009, we worked very closely with a number of mass spectrometry vendors including Waters (Micromass), Thermo and Agilent. I always considered that the work that we […]

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