25 Jan New version Oniro 1.1 platform

 

We are glad to announce that finally new version Oniro 1.1 platform that includes WebMetabase 4.1, WebChembase 1.0 and Compound Library 2.0 is officially released.

Oniro is a Molecular Discovery distributed platform that can be used for Pharma, Biopharma, food, agrochemical and much more Mass Spectrometry data integration and analysis.

 

New features:

 

WebMetabase 4.1:
  • Workflow automation: The system is enabled to start the workflow from a sample list and it will automatically generate the protocol (if needed) and the experiments, and also if set up it will run MassMetaSite within WebMetabase. Therefore, the user will only need to import the sample list, have/copy the samples in the right folder or UNIFI analysis and wait for the results to show up in the WebMetabase interface.
  • Excel report: The user can export the information in the chromatogram tab in a excel table with a right click on the table.
  • Metabolite notes: The user can add notes to each metabolites in addition an over all note to the experiments
  • Fragments reported: The user can have the visualization of all the fragments generated for a metabolite in a single screen and select the ones to output in a report.
  • Gal filler: The user can use this functionality in order to automatically search using a extracted ion chromatogram for every peak that is found in a sample into the other samples of the same experiment, ensuring in this way that now peak is missed in the interpretation of the data. All of this integrated in a automation protocol that can remove/hide peaks before this operation depending on multiple customized filter parameters.
  • MassMetaSite 4.1 new columns integration: The new columns generated in MassMetaSite 4.1 with respect to the Area ratio between the sample under consideration and the blank sample is introduced, also the column that control the quality of isotope pattern is also imported.

 

WebChembase 1.0:
  • Derivatization workflow: The new WebChembase application has been launched to serve the derivatization workflow from MassChemSite, that is used for compound degradation studies, late stage derivatization and compound impurity analysis in the any chemistry field: pharmaceutical, food, agrochemical and/or forensic
  • Protocol/Template definition: The user can set up any kind of experimental workflow with one or more than one sample, i.e. multiple timepoints and/or multiple matrix, and/or multiple repetitions.
  • Actions: The user can set up actions after MassChemSite processing of the data to filter results out or to perform a gap filler in order to look for peaks that were not found.
  • Experiments: Full control on the data processing with the possibility to manually change the fragment interpretation or structure interpretation
  • NMR support: The system can also be used together with the Charming application (from our web page) to predict the Chemical shift and multiplicity for every atom as well as to interpret NMR spectra for 1H, 13C or bidimensional experiments.
  • Data integrity: All the initial data as well as the processed data is savedinto a internal database that only the users with authentication system can log in. The experiments have to be signed to be approved.
  • Audit trail: All the operation based on the data is recorded in a notebook with the user, operation and date so it can always be tracked back given a visual analysis of the history of the experiment.

 

Compound Library 2.0:
  • Data import: The data can be imported from a sd file or comma separated file. The properties of the compounds are mapped to the existing properties in the database giving the option to the end user to modify the mapping done.
  • Modeling tool: The user can import/draw any molecule aand perform computations using MetaSite, Moke, MetaDesign or VolSurf on the compound and then decide if it is worthy to keep the compound in the database using a look up system the system also check if the compounds was already existing in the database.
  • Compound property: The system it is highly flexible to accommodate computed properties, imported properties or properties generated from WebMetabase and/or WebQuant. Also the system offers the possibility to aggregate the data  in a single visualization for the compound.
  • Search engine:  The system offers the possibility to search the compounds in the database by compound, substructure of any other property with the possibility to mix different search criteria .
  • Compound set definition: The suer can after performing a search keep the compounds that were matching the search criteri ina compound set that can then be used to perform computations or aggregation of experiment/computed properties for the entire set, with the possibility to visualize the results in a excel type of sheet that can be also exported.

 

WebQuant 2.0:
  • Workflow automation: The system is enabled to start the workflow from a sample list and it will automatically generate the protocol (if needed) and the experiments, and also if set up it will run MassMetaSite within WebQuant. Therefore, the user will only need to import the sample list, have/copy the samples in the right folder or UNIFI analysis and wait for the results to show up in the WebMetabase interface.
  • Gap filler: The user can use this functionality in order to automatically search using a extracted ion chromatogram for every peak that is found in a sample into the other samples of the same experiment, ensuring in this way that now peak is missed in the interpretation of the data. All of this integrated in a automation protocol that can remove/hide peaks before this operation depending on multiple customized filter parameters.
  • UV and radio signal support: The system is designed to be able to use in addition to the MS signal de UV or radio trace if it is reported in the original data file.
  • Flexible Computation: The user can input their our formula calculation starting from the Areas computed for the different signal. The system enables the possibility to input the formulas within the interface or to export the excel file modify it with the intended computation and imported it again, adding a totally flexibility that can accommodate any kind of work flow i.e. clearance computation or half life computation in metabolic or forced degradation studies, permeability, Quantification workflows, etc.
  • Reintegration of the peaks: in addition to the automatic peak integration protocol that is embedded in the algorithm the suer can also do a manual integration of the peaks.
  • Data integrity: All the initial data as well as the processed data is saved into a internal database that only the users with authentication system can log in. The experiments have to be signed to be approved.
  • Audit trail: All the operation based on the data is recorded in a notebook with the user, operation and date so it can always be tracked back given a visual analysis of the history of the experiment.

 

*Available on our webpage https://www.moldiscovery.com/software/oniro