WebChembase is an application to archive, process, report and explore Product Identification (Prod ID) data from different experimental sources. Technically, it is a Java application that runs on a Java application server that connects to a database server, which is accessible to the user by a web browser. Therefore, WebChembase is running on a internal server that should be reachable by anyone in the organization through the Intranet. Since the application has been developed as independent of the database server, it can run in multiple systems (MySQL, Oracle, Microsoft SQL, etc..). Once the Java application and database servers are set up the deployment of the application is simple, reducing the maintenance time.
WebChembase uses as input the files generated by MassChemSite/Product that can be automatically or manually upload to the server. The instruments are connected to a computer, where the raw data files are processed by Mass-ChemSite and the result files are sent to the WebChembase server. Once the file is received by WebChembase they are located in a section of the database call “Pending Experiments” waiting for the review and approval of the Chemist experts. After the save and approval of the expert the state of the experiments are moved from “Pending” to “approved” and they are then visible to the rest of the organization.
WebChembase is available through Molecular Discovery, Ltd. (www.moldiscovery.com)
If you want to know more about our solutions, do not hesitate to visit our recorded videos of our Practical Applications for Drug Discovery 2020 Webinars.
New Features of 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.