ACD/IXCR—Intelligent Compound Recognition

Detailed Feature Description

ACD/IXCR includes powerful features designed to simplify the process of interpreting the GC/MS spectra of chemically complex samples, and is user-friendly to both analysts and experienced spectroscopists. IXCR is installed as an addition to ACD/MS Workbook Suite, further expanding the functionality of the software.

Extract

ACD/IXCR uses COmponent Detection Algorithms (CODA) to reduce noise and background signals in mass spectra, eliminating the need for time-consuming manual interpretation, and reducing the potential for error. CODA helps to ensure that mass chromatograms containing analyte peaks are retained while those attributed to noise are filtered out. Overlapping components are automatically extracted.

Search

Processed sample data is searched against NIST, Wiley, and/or your own in-house databases for similar spectral patterns. The results are summarized in a clear and concise report, identifying compound names and a match score to measure the quality of the match. The analyst can specify the number of library hits to return per component and can manually choose which library hit is correct. When using Wiley or in house libraries, each hit is displayed in a mirrored format with the sample spectrum on top and the library spectrum mirrored below.

Automate

ACD/IXCR offers the ability to perform intelligent compound recognition on batches of samples, or to automate the CODA and search steps, increasing efficiency and throughput for heavy workflow environments.

Review

Compare full scan data of samples against standards, control samples or blanks, to quickly determine common components. Tables of known compounds can also be imported along with their base ion, reference ions with percent intensity, and retention time window to quickly identify targeted components that are present in your samples.

Single Point Quantitation

To give a quantitative indication of the components, ACD/IXCR will automatically provide a single point quantitation against the nearest eluting internal standard. For additional accuracy, the quantitative value is based on the area count of the extracted components rather than the TIC.

Report

Results are presented in an easy-to-read tabular display, which can then be automatically exported to Microsoft® Excel® or converted to an Adobe® PDF document. Analysts and spectroscopists can drill down into the search data to see details of the reference spectrum, for greater insight into the IXCR results. Annotated TIC with hits can be copy-and-pasted in reports.

Retain the Results

Save experimental spectra in a fully searchable database to enable faster identification in the future. Stored spectra can be easily accessed for reference and auditing, or to integrate results into an existing LIMS. Search by spectrum, partial spectrum, structure, sub-structure, and a variety of text-based queries. It is also possible to integrate results into an existing LIMS.

Secondary Verification

After processing with IXCR, the advanced functionality of MS Workbook Suite can be leveraged to provide a secondary check that the proper compounds have been identified by confirming the correlation of peak assignments with experimental data. Simply attach a chemical structure (opened from a relevant file, drawn in ACD/ChemSketch or obtained from the NIST library with IXCR) to the experimental spectrum and the AutoAssignment function generates a table of fragments. A quality index score indicates whether peak intensities in the spectrum are consistent with isotope abundances expected for the predicted assignments, providing a means of verifying the proposed structure.

Increase your efficiency by simplifying the deconvolution of complex spectra with IXCR.