MassGraph

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.

A Comprehensive Web Tool for Interpreting MSn Data of Natural Products

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.

Spectrum Search

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 Analysis

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.

Fragments Network Generation

Each chemical compound will get fragmentation through given cleavage rules using in silico method. Fragments can then generate a network.

Network Matches

Once a MSn data is given, the system will search the whole database using a network matching strategy and then rank all the candidates.

Network Comparison

Specify two chemical compounds using PubChemID or structure search and then the detail information including basic information and fragments network will return.

Chemical Information

To estabish this database, we collected the chemicals from NCBI PubChem, Then formatted all the information and annotated with natural product information from Reaxys.

Workflow of building MassGraph for Flavonoid and Searching Strategy

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.

Frequently Asked Questions

Here, we exhibited top three most frequently asked questions as a guidance for using this webtool.

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Anim pariatur cliche reprehenderit, enim eiusmod high life accusamus terry richardson ad squid. 3 wolf moon officia aute, non cupidatat skateboard dolor brunch. Food truck quinoa nesciunt laborum eiusmod. Brunch 3 wolf moon tempor, sunt aliqua put a bird on it squid single-origin coffee nulla assumenda shoreditch et. Nihil anim keffiyeh helvetica, craft beer labore wes anderson cred nesciunt sapiente ea proident. Ad vegan excepteur butcher vice lomo. Leggings occaecat craft beer farm-to-table, raw denim aesthetic synth nesciunt you probably haven't heard of them accusamus labore sustainable VHS.
Anim pariatur cliche reprehenderit, enim eiusmod high life accusamus terry richardson ad squid. 3 wolf moon officia aute, non cupidatat skateboard dolor brunch. Food truck quinoa nesciunt laborum eiusmod. Brunch 3 wolf moon tempor, sunt aliqua put a bird on it squid single-origin coffee nulla assumenda shoreditch et. Nihil anim keffiyeh helvetica, craft beer labore wes anderson cred nesciunt sapiente ea proident. Ad vegan excepteur butcher vice lomo. Leggings occaecat craft beer farm-to-table, raw denim aesthetic synth nesciunt you probably haven't heard of them accusamus labore sustainable VHS.

How to Cite Our Work and Contact Us

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.

Jie Liao
Mr. Jie Liao
Ph.D student

College of Pharmaceutical Sciences, Zhejiang University

liaojie@zju.edu.cn
Prof. Xiaohui Fan
Dr. Xiaohui Fan
Professor

Vice Dean, College of Pharmaceutical Sciences, Zhejiang University

fanxh@zju.edu.cn
Kedi Luo
Mr. Kedi Luo
Master

College of Pharmaceutical Sciences, Zhejiang University

luokd@zju.edu.cn