title: An Interactive Cluster Heat Map to Visualize and Explore Multidimensional Metabolomic Data.
abstract: Heat maps are a commonly used visualization tool for metabolomic data where the relative abundance of ions detected in each sample is represented with color intensity. A limitation of applying heat maps to global metabolomic data, however, is the large number of ions that have to be displayed and the lack of information provided about important metabolomic parameters such as m/z and retention time. Here we address these challenges by introducing the interactive cluster heat map in the data-processing software XCMS Online. XCMS Online (xcmsonline.scripps.edu) is a cloud-based informatic platform designed to process, statistically evaluate, and visualize mass-spectrometry based metabolomic data. An interactive heat map is provided for all data processed by XCMS Online. The heat map is clickable, allowing users to zoom and explore specific metabolite metadata (EICs, Box-and-whisker plots, mass spectra) that are linked to the METLIN metabolite database. The utility of the XCMS interactive heat map is demonstrated on metabolomic data set generated from different anatomical regions of the mouse brain.
authors.affiliation: Scripps Center for Metabolomics, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, CA 92037, United States.
authors.forename: Paul H
authors.initials: PH
authors.lastname: Benton
authors.affiliation: Scripps Center for Metabolomics, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, CA 92037, United States.
authors.forename: Julijana
authors.initials: J
authors.lastname: Ivanisevic
authors.affiliation: Scripps Center for Metabolomics, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, CA 92037, United States.
authors.forename: Duane
authors.initials: D
authors.lastname: Rinehart
authors.affiliation: Department of Pharmacology and Experimental Neuroscience, University of Nebraska Medical Center, Omaha, NE 68198-5880, United States.
authors.forename: Adrian
authors.initials: A
authors.lastname: Epstein
authors.affiliation: Scripps Center for Metabolomics, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, CA 92037, United States.
authors.forename: Michael E
authors.initials: ME
authors.lastname: Kurczy
authors.affiliation: Department of Radiology, University of Nebraska Medical Center, Omaha, NE 68198-5880, United States.
authors.forename: Michael D
authors.initials: MD
authors.lastname: Boska
authors.affiliation: Department of Pharmacology and Experimental Neuroscience, University of Nebraska Medical Center, Omaha, NE 68198-5880, United States.
authors.forename: Howard E
authors.initials: HE
authors.lastname: Gendelman
authors.affiliation: Scripps Center for Metabolomics, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, CA 92037, United States.
authors.forename: Gary
authors.initials: G
authors.lastname: Siuzdak
keywords: Anatomical brain regions; Bioinformatics software; Brain Metabolomics; Interactive cluster heat map; Metabolomics; XCMS Online