Chemical Diversity Overview

Explore the chemical space of pesticide molecules using UMAP dimensionality reduction


About this visualization

This UMAP (Uniform Manifold Approximation and Projection) plot visualizes the chemical diversity of pesticide molecules in our database. Each point represents a molecule, positioned based on its molecular fingerprint.

  • Colors indicate chemical superclass
  • Click on points to select individual pesticides
  • Box select (drag) or lasso select (toolbar) for multiple pesticides

Selected Pesticides

Molecule Information

Detailed information for the selected molecule

Please type a molecule name in the search bar.

Molecular Structure


Chemical Identifiers

+

Experimental Metadata

+

Biotransformation Plot

+

Presence of a bubble indicates a hit; no bubble = no hit. Bubble size is proportional to log2FC; colour corresponds to the timepoint of observation.

Precursor depletion: Darker blue = greater depletion. Asterisks denote statistical significance.
Grey = missing data due to different timecourses: isolates sampled at t00/t04/t24; communities at t00/t04/t24/t96.


Hit Reports

+

Show primary LC-MS peak intensities for all hits. Panels above the dotted line = targeted precursor depletion; panels below = untargeted transformation product formation. Left panels: line charts (intensity vs. time). Right panels: lollipop plots of hit strength (log2FC × FDRp).


Mass Shifts

+

Substructure Search Results

Molecules containing the specified substructure pattern

Matching Molecules

Chemical Classification Results

Molecules belonging to the selected chemical classification

Matching Molecules

Functional Group Results

Molecules containing the selected functional group

Matching Molecules

Pesticide Classification Results

Molecules belonging to the selected pesticide class

Matching Molecules

Enter a SMARTS pattern and click 'Search Substructures' to find matching molecules.
Select a chemical classification and click 'Search by Classification' to find matching molecules.
Select a functional group and click 'Search Functional Groups' to find matching molecules.
Select a pesticide class and click 'Search by Pesticide Class' to find matching molecules.

Inoculum Shift Analysis

Biotranformation plots and mass shift metabolite profiles for the selected inoculum

Please select an inoculum to view its shift plot.

Inoculum Centric Biotransformation Plot

+

Presence of a bubble indicates a hit; no bubble = no hit. Bubble size is proportional to log2FC; colour corresponds to the timepoint of observation.

Precursor depletion: Darker blue = greater depletion. Asterisks denote statistical significance.
Grey = missing data due to different timecourses: isolates sampled at t00/t04/t24; communities at t00/t04/t24/t96.

Inoculum Mass Shift Counts

+

Mass Shift Analysis

Mass shift plots for the selected pesticide molecule

Please select a mass shift value to view its plot.

Mass Shift Plot

Presence of a bubble indicates a hit; no bubble = no hit. Bubble size is proportional to log2FC; colour corresponds to the timepoint of observation.

Precursor depletion: Darker blue = greater depletion. Asterisks denote statistical significance.
Grey = missing data due to different timecourses: isolates sampled at t00/t04/t24; communities at t00/t04/t24/t96.