Oniro: automation and standardization for workflow definition

Oniro: automation and standardization for workflow definition

The new Workflow definition guides the user through the steps to define experiments, starting from the acquisition sample list. By defining the workflow, new experiments are generated and launched directly on the Oniro server. Oniro directly controls MassMetaSite, MassChemSite, or WebQuant computations, reducing analysis time and minimizing errors from file handling. Once a workflow is defined, it can be saved and automatically applied to new sample lists.”

Customizable spectra signal colors

Customizable spectra signal colors

The user can customize the colors displayed for different types of signals: match (shifted or non-shifted), mismatch, metabolite match, or unassigned m/z. The colors assigned to each signal type are also kept in the report analysis.

WebMetabase & WebChembase: Fragment analysis validation for manual edited compound

WebMetabase & WebChembase: Fragment analysis validation for manual edited compound

The user can draw new metabolites or product chemical structures and validate them by comparing the virtual fragmentation of the compounds with the spectral information extracted from the peak. This functionality can also be applied to manually generated compounds during the new peak generation workflow in the Chromatogram Browser.

Compound Library: automation of Compound set definition.

Compound Library: automation of Compound set definition

An automatic compound set is defined during the SDF file import process. When chemical structures are imported into the Compound Library, the compound set is established, enabling users to perform various predictions—such as MetaSite fragmentation, and model predictions—directly on the generated compound set. This minimizes the time required to obtain results.