Today’s high-throughput environmental, forensic and pharmaceutical laboratories need every productivity advantage to keep up with workload and remain competitive. Until now, the danger of slashing run times while using competitive deconvolution software has been the unacceptable risk of compromising data quality.

This report compares deconvolution results from GC/MS data obtained with two currently available GC/MS deconvolution software programs.

In this paper a sample containing more than 100 compounds including PAH’s, chlorinated biphenyls and pesticides was analyzed by GC/MS analysis using EPA Method 8270C over 40 min. NIST library search software linked to AMDIS was used then used to identify the components. The spectrum at each peak was easy to interpret, but a considerably shorter separation was needed to optimize laboratory throughput and efficiency. With a 5 min separation, a decrease in column efficiency and a corresponding increase in the number of co-eluting compounds were observed. At a user selected retention time, the AMDIS software identified only one compound (a complex MS profile was noted) and only 22 GC/MS peaks were seen in total due to a significant degree of co-elution.

When the ION SIGNATURE software was used on the 5-min GC/MS data, untangling the chromatogram showed that 4 compounds co-eluted at that retention time. Only one of the compounds suggested by NIST is present at this peak and both the AMDIS and the NIST library search routine missed it. The retention time and mass spectra show that the ION SIGNATURE algorithms properly deconvolved the spectra and identified each compound. (ION SIGNATURE software identified 15 tetrachlorinated biphenyls which AMDIS missed). To further test the ION SIGNATURE algorithm, the same standard was spiked with gasoline/engine oil and the GC/MS analyzed. Statistically identical results were obtained for the 5-min and 40-min GC/MS analyses.

ION SIGNATURE software provides court defensible data (“Daubert”), has been reviewed by US EPA, DOD and DOE and has been used in more than 50 court cases. In addition, technical papers describing results have been are published in journals such as Anal. Chem., Env. Sci. & Tech., JOAC and Field Analytical Chem. & Tech. Clearly, ION SIGNATURE software dramatically improves laboratory throughput by permitting the use of considerably shorter separations. These results have shown that the proprietary technology provided by ION SIGNATURE Technology using the ION SIGNATURETM deconvolution algorithms can indeed provide accurate results even when substantially increasing instrument throughput and productivity. A side benefit provided by this software is that its reporting capabilities allow much faster and easier quality control for the analyst.

Because of the capabilities provided by ION SIGNATURE, another side benefit is that for target analyses, dirty matrices are considerably less of a problem. This allows for less time spent in sample cleanup and preparation.