WebQuant is a module within Oniro platform designed to be used in typical worflows in the ADME and PK labs, where the result obtained is a quantification.
At the Module there are two sections that are diferentiated by the need to include or not a Calibration Line in the experiment. For example, at a metabolic stability experiment, there is no need to prepare a calibration line to get the result: half life and clearance. But when the needed result is a Phramacokinetic magnitude such as the bioavailability of a compound there is the need to quantitate the amount to product and calibration line should be included in the experiment.
The WebQuant follows the general principles of WebQuant to define the units, variables, templates, protocols and experiments. It has some special behavior encoded in order to assure that any kind of experiment is performd following some minimum rules that apply to it: for example in a Metabolic Stability experiment some timepoints should be used to calculate the Half Life, so the protocol should contain a variable for the incubation time, and that is forced at the Template level for the metabolic Stability experiment type.
NEW FEATURES OF 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.
WebQuant is available through Molecular Discovery, Ltd. (www.moldiscovery.com)