MoleculeDB is the second innovative product of ChemoPower. The software enhances and simplifies molecule structure library matching in GC-MS and LC-MS data analysis. By using MoleculeDB, users are able to identify chemical compounds and construct Proprietary Molecular Database in a very short time. It is on a cloud based server platform and it conducts chemical compound matching, head to tail analysis and scores matching.
With the support of ChemoPower Cloud, you can easily compose and cultivate your own GC-MS library.
Big Data Analytics
Examining your data with constantly growing databases.
Access Data Anywhere
Once upload, your data follow you to any computer you can reach.
Easy to Manage
Create projects and sub-projects, verify your employee's work. Everything can be done online now.
Retention Index Parameters
Retention Index (RI) standard data collected from n-alkane hydrocarbon analysis can be entered to aid compound identification. Retention index for peaks at any retention times would be automatically determined based on the RI standard data. Column type, serial number and reference number can be specified and stored to simplify its retrieval for use on multiple samples.
Automated Peak Identification
A match logic policy is implemented to enable automatic selection of match results for all peaks. The process goes through an initial filtering of match results based on forward and reverse match scores (800 as default). This is followed by the selection of a compound within the match results that has the closest RI value as compared to the estimated RI (termed ClacRI).
Head to Tail Analysis
Peaks from GC-MS can be compared with different compounds in different libraries automatically. One head to tail matching diagram will be generate for every sample-reference pair.
Compound Information and Molecular Structure
Compound information such as name, formula, molecular weight, CAS number, InChiKey, properties of compound (pharmacological, organoleptic properties etc.) and molecular structure are clearly displayed for reference.
Systemic Database Construction
By several clicks, your own proprietary systemic database can be constructed. Identify unknown compound, share information with other teams, take advantage of it to accelerate your researches.
Comparison of Chemical Compounds across Samples
The data analytics function automatically cluster chemical compounds across various samples (termed as sub-projects) according to their uniqueness. Chemical compounds that common across all compounds, unique to a specific sample or present in only several samples would be sorted and tabulated accordingly. The data can be directly applied for further data analytics method such as principal component analysis.
User Management and Security Policy
The user management function enables control of user access to projects/sub-projects. Administrators can conveniently add or delete, assign roles and assign projects/sub-projects to users. With customized access and permission, accidental deletion of important information or project files is no longer a worry!
The project assignment feature enables Administrators to assign specific projects to Project Manager or specific sub-projects to Normal Users. Project Managers and Normal Users can only view the assigned projects/sub-projects, which thus improves efficiency and security of the database.