ACD/IXCR Intelligent Compound Recognition for Wastewater Analysis

ACD/IXCR, ACD/Labs’ Intelligent Compound Recognition software, is being embraced by wastewater analysts for its non-targeted analyte detection and identification capabilities. It is particularly effective in aiding risk assessments and solving water emergencies quickly.

ACD/IXCR uses COmponent Detection Algorithms (CODA) to reduce noise and de-convolute overlapping peaks in full scan GC-MS data. This approach circumvents manual data interpretation, reducing the potential for error and affording analysts more time to focus on truly problematic pollutants.

CODA is applied to raw or preprocessed data from almost any instrument. The resulting reconstructed component spectra are automatically searched against the NIST database, and a concise report showing the search result and a calculated match factor is produced in Excel. Analyze one or many samples in a batch, and store the analysis and the reports in a fully searchable database that can include sampling and location information as well as analytical data and reports. Compare samples against a standard, control, or blank and highlight any similarities or differences to help isolate problem peaks.

Secondary verification can ensure compounds are properly identified by confirming the correlation of peak assignments with experimental data, producing a quality index score to indicate the consistency between spectral peak intensities and expected isotope abundances of a proposed structure. indicating whether peak intensities in the spectrum are consistent with isotope abundances expected for the proposed structure.

Among the users of ACD/IXCR are Wessex Water, a regional sewage treatment business which serves 2 million Britons, and the United Kingdom’s National Laboratory Services. “The extracts we are getting from passive sampling are usually contaminated with a lot of environmental matrices,” says Praveen Kutty of the UK National Laboratory Service, “This software is very useful to identify compounds in the presence of a high matrix.”