Structural Elucidation

Structural Elucidation

Taking the advantage of use our own developed software

The structure elucidation services offered by Mass Analytica take the advantage of use our own developed software (MassMetaSite, MassChemSite, WebMetabase, WebChembase and Oniro) and our vendor neutral key feature to fast answer the demands of the client.

Since we have a deep knowledge of the applications we can use it in the best way to interpret the Mass Spectra data in order to quantify and/or do an MS based structure elucidation. If there is NMR data provided it can also be incorporated into the solution.

The data may compounds from metabolite identification, forced or regulated degradation studies, reactive metabolite studies, cross species or isoform selectivity studies or from in-vivo samples . 

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We offer this service at 3 different levels depending on the customer need or demands: 


  • Automated structure elucidation

In this modality the customer provide the acquired mass spectra files from the metabolic, degradation or any other study that involve the transformation of one or more than parent into a new chemical compounds. The expert will select the best settings for the research and the computation will be don internally in our servers. The results from the analyzed will be shared with the customer using a secured Oniro connection.  

The customer would connect to the Mass-Analytica secured sever to inspect, manipulate,, report etc all the data that will made accessible. Each client will have a Oniro instances connected to their own and isolated database enhancing the security and data control. 

Since this process is automated and the analysis of the end results is done by the end suer it is addressed to Mass Spec experts that might not have the time, nor the software to perform the computation on a large number of compounds with less than a week turn-around time. 

If the user has their own installation of the application, the results can eb transferred to the on-premises Oniro server.  


  • Expert reviewed structure elucidation

This option expand the automated structure elucidation with the structure elucidation and application expert analysis of the results obtained. This analysis can be done a different level, i.e. soft spot or metabolite identification for development  depending on the customer needs. The results of the analysis are made available to the client in the same manner as in the previous step. 

In this option also the user has to provide the data files and conditions in order to the system to process the data and the results are delivered as a approved experiments where the suer can perform different reports or accessing the data directly.  I the case that the user has their own Oniro server the results could be directly transferred to their server. 


  • Data acquisition and data process 

In this last option of the structure elucidation service, we will perform the experiment and/or the data acquisition process followed by a expert reviewed of the data. The second part will be done in the same way as in the previous options. The data acquisition will be done in our of our Q-Exactive or Agilent instruments located in Italy. We have lab capacity to perform in-vitro liver or hepatocyte incubation or forced degradations studies in acid, base, neutral, photo or oxidative environments.