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Non-Targeted Analysis of ENTACT Solutions Using GCMS with Data Processed through TIC Analysis and Deconvolution (ENTACT Workshop)
Citation:
Clifton, M. Non-Targeted Analysis of ENTACT Solutions Using GCMS with Data Processed through TIC Analysis and Deconvolution (ENTACT Workshop). ENTACT Workshop, RTP, NC, August 13 - 15, 2018.
Impact/Purpose:
This abstract is for a poster presentation of the methodology and results of the ENTACT trial samples using GCMS.
Description:
In non-targeted analysis, the data acquired using gas chromatography coupled with mass spectrometry (GCMS) can be very useful because this technique may capture chemicals that cannot easily be analyzed using LCMS. While this technique has been used to identify unknown chemicals for decades, accurately identifying unknown chemicals from GCMS scan data using automated software tools has been unreliable. Important structural information can be derived from electron Impact (EI) data, however deconvolution and database matching of these unit-mass data produce many false positive and false negative results. With this work, we developed a method based on both TIC analysis and deconvolution of centroid and profile EI GCMS data using known standard solutions containing semi-volatile organics to evaluate the accuracy of each type of data and processing. After determining the combination of methods that provided the best match percentages with the least number of false positives, we analyzed the ENTACT solutions and processed both centroid and profile data using Agilent Unknowns Analysis software and the NIST 2011 database. Results were tabulated and reported in the ENTACT format. After the data were unblinded,our tentative identifications were compared to the solution contents. Our mean match rate for the ten solutions was 27 % +/- 3.1%. Data describing these results will be presented along with a discussion of the parameters and data types used.