Solutions for Improved Water Quality Management

Water quality management presents a huge challenge in the environmental monitoring industry. Hyphenated analytical techniques, such as LC/MS and GC/MS, are commonly used in the detection and quantification of trace pollutants. Chemists are faced with the difficult task to process large volumes of data quickly to identify pollutants in complex mixtures. This is particularly true in the event of an emergency or complaint sample.

ACD/Labs aids environmental chemists in their challenge to detect and identify known and unknown compounds present in water, wastewater, and other complex matrix samples using software tools for targeted and non-targeted screening. The software provides compound identification, employs automation for greater efficiency and spectral databasing to track the presence of unidentified components.

Screening Tools for Pollutants and Knowledge Management

Automated Full Scan Analysis of Volatile Pollutants

  • Extract overlapping components and reduce noise using COmponent Detection Algorithms (CODA)
  • Search component spectra against the NIST database
  • Compare full scan GC/MS data of samples against a standard, control, or blank
  • Automate extraction of components and spectral comparisons to ease interpretation tasks
  • Perform a secondary check for compound identity using theoretical fragmentation to confirm the correlation between possible fragment ions of a proposed structure and the experimental spectra
  • Option for targeted ion presence analysis with full scan library searching for double confirmation of hits

Targeted Screening of Water Samples

Non-Targeted Analysis of Pollutants

  • Extract unknown components from LC/MS
  • Assign [M+H]+ or [M-H]- for each component
  • Resolve overlapping peaks and co-eluting components using powerful deconvolution algorithms
  • View pure component spectra constructed from mass spectral data
  • Identify adducts as a secondary confirmation

Tracking the History of Water Quality

  • Build a knowledgebase of spectral information to profile the chemical composition of samples from various sites
  • Compatible database for import of most vendor data formats from multiple LC/MS and GC/MS instruments
  • Customize user-entry fields for information such as sampling location and comments
  • Search the database by mass spectra, structure, substructure, masses, and user data
  • Quickly assess differences between samples

Screen Additional Compounds using Existing Chromatographic Methods with ACD/ChromGenius

  • Build a library of searchable chromatographic methods
  • Draw or import the chemical structure of compounds to be separated
  • Predict retention times and chromatograms of samples, based on chemical structure
  • Rank methods according to suitability, and display with a simulated chromatogram and a table of predicted retention times

Predict the Toxicity of Unfamiliar Compounds with ACD/Labs Percepta Predictors

  • Draw or import a chemical structure
  • Predict acute or aquatic toxicity for a compound based on predicted LD50 or LC50 values
  • Rapidly identify potential toxic compounds by searching similar structures having toxic endpoints

Testimonial Movies
Faster Analysis of Complex GC/MS Environmental Screens with Passive Sampling

Praveen Kutty
Environmental Agency–National Laboratory Service
Profiling River Basin Analytes



Antony Gravell
Environmental Agency–National Laboratory Service
Evaluating LC Methods in the Detection of New Pollutants using LC/MS Screens

Antony Gravell
Environmental Agency–National Laboratory Service
Analyzing Complex Trace Analytes in Water with Full Scan GC/MS


Guy Gudmunsen
Wessex Water plc