Welcome to MetCCS Predictor

MetCCS Predictor: Created in 2016 by Zhiwei Zhou and Xin Xiong from Dr. Zheng-Jiang Zhu lab, Chinese Academy of Sciences.

The use of collision cross-section (CCS) values obtained in ion mobility − mass spectrometry (IM-MS) effectively increases identification confidence of metabolites, however, it is restricted by the limited number of available CCS values for metabolites. MetCCS Predictor is developed to predict CCS values for metabolites in IM-MS. Users can simply import 14 common molecular descriptors of one metabolite to calculate its CCS values within seconds. The software employs a machine-learning algorithm for prediction, and the general principle has been published on Analytical Chemistry (2016). We also provided database search and metabolite match function in this software to help users use it more conveniently.

The molecular descriptors for metabolites (except exact mass) were calculated by ChemAxon and ALOGPS using the molecular structure. Human Metabolome Database (HMBD) also provides values of molecular descriptors in the database. Users can search metabolites in HMDB and import the values of molecular descriptors into MetCCS Predictor.

Important Notes:

  1. MetCCS Predictor provides the predicted CCS values derived from nitrogen buffer gas, denoted as ΩN2. Currently, the prediction of CCS values in helium gas (ΩHe) or in other buffer gases is not supported.
  2. MetCCS Predictor is applicable primarily for metabolites (<1000 Da). Recently, we found it is also applicable for other small molecules like synthetic drugs, pesticides, nature products, and so on. But we believe the software is NOT applicable for peptide and protein.

More information and help documents please see here.

Reference

Z. Zhou, X. Shen, J. Tu, and Z.-J. Zhu*(Corresponding author), Large-Scale Prediction of Collision Cross-Section Values for Metabolites in Ion Mobility - Mass Spectrometry, Analytical Chemistry, 2016, 88, 11084-11091. [link]

Z. Zhou, X. Xiong, and Z.-J. Zhu*(Corresponding author), MetCCS Predictor: A Web Server for Predicting Collision Cross-Section Values of Metabolite in Metabolomics, Bioinformatics, 2017, 33, 2235-2237. [link]

Relevant Links

  1. Zhu Lab

    http://www.metabolomics-shanghai.org

  2. Human Metabolome Database

    http://www.hmdb.ca/

  3. McLean Group Collision Cross-Section Database

    http://www.vanderbilt.edu/AnS/Chemistry/groups/mcleanlab/ccs.html

  4. Clemmer Group Collision Cross-Section Database

    http://www.indiana.edu/~clemmer/Research/Cross%20Section%20Database/cs_database.php

  5. Bush Group Collision Cross-Section Database

    http://depts.washington.edu/bushlab/ccsdatabase/