A Rule-based Mass Fragment Network Database to Identify Flavonoid.
In this version (2.0), we have:
28104 flavonoids compounds which were classified as 17439 compound sets according to the 2D-structure of each compound. It contains 7966444 "Mass Pairs" in positive ion mode and 4524415 in negative ion mode. Refer to the picture below for overview of MassGraph.
In this website, we provide several strategies to query or browse in this database according to user's requirements. We hope to build a user friendly interface as well as a precise analysis method.
Spectral data provided to the forms following the given instructions. The system will return a ranked result by ranking all the possible candidates.
Batch data can be analyzed via this platform. Simply by uploading an integrated file to our system, and then retrieving your result after offline calculation.
Each chemical compound will get fragmentation through given cleavage rules using in silico method. Fragments can then generate a network.
Once a MSn data is given, the system will search the whole database using a network matching strategy and then rank all the candidates.
Specify two chemical compounds using PubChemID or structure search and then the detail information including basic information and fragments network will return.
To estabish this database, we collected the chemicals from NCBI PubChem, Then formatted all the information and annotated with natural product information from Reaxys.
All chemicals were downloaded from NCBI PubChem Compound . Using an informatics tool RDKit to in silico cleavage all the compounds and then insert all fragments into database as candidates. Users can upload a MSn Spectrum to query its most similar candidates in our database.
Here, we exhibited top three most frequently asked questions as a guidance for using this webtool.
Should you have any questions or advices, please submit your voice to us using the feedback button. Also, you can send us emails anytime using the following contact information.
College of Pharmaceutical Sciences, Zhejiang Universityliaojie@zju.edu.cn
Vice Dean, College of Pharmaceutical Sciences, Zhejiang Universityfanxh@zju.edu.cn