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References 1. S. Reichenbach, X. Tian, Q. Tao, E. Ledford, Z. Wu, O. Fiehn. "Informatics for Cross-Sample Analysis with Comprehensive Two-Dimensional Gas Chromatography and High-Resolution Mass Spectrometry (GCxGC- HRMS)". Talanta, 83(4):1279-1288, 2011. 2. Z. Wu, J. Coleman, Q. Tao. "Distinguishing Commercial Diesel Fuel Brands Using Comprehensive Two-Dimensional Gas Chromatography/Mass Spectrometry". The International Symposium on Capillary Chromatography (ISCC), Riva del Garda, Italy, May 2018. 3. Q. Tao, S. E. Reichenbach, C. Heble, and Z. Wu. "New Investigator Tools for Finding Unique and Common Components in Multiple Samples with Comprehensive Two-Dimensional Chromatography." Chromatography Today, 11, 13-18, 2018. 4. S. Fernando, A. Renaguli, M.S. Milligan, J.J. Pagano, P.K. Hopke, T.M. Holsen, B.S. Crimmins. "Comprehensive Analysis of the Great Lakes Top Predator Fish for Novel Halogenated Organic Contaminants by GC GC-HR-ToF Mass Spectrometry". Environ. Sci. Technol., 52(5):2909–2917, 2018. 5. Data processes and screenshots for this publication are from an alpha version of GC Image v2.9 GCxGC-HRMS (Visit www.gcimage.com for current v2.8 releases). Introduction Qingping Tao; 1 Daniel Geschwender; 1 Chase Heble; 1 Stephen E. Reichenbach; 1,2 1 GC Image, LLC, Lincoln NE; 2 University of Nebraska, Lincoln NE Example 1: Essential Oils • • Example 2: Fish Extracts × • • Tools for Validation Investigator Workflow Extended Workflow: Peak-Region Features + Peaks Chromatograms Peak Tables Aligned Aggregated Peak Table Results Process individual chromatograms and detect peaks Align processed chromatograms and match all peaks Extract compound feature vectors Use feature vectors for sample profiling; Discover potential marker compounds Chromatograms Reliable Peaks for Alignment Feature Template with Peak Regions Align Peak-Region Feature with TICs Compute Match Ranking for All Peaks Cross-Sample with: • ID information, i.e. library search, characteristic ions, etc; • Spectral match factors, i.e. direct match and reverse match factors; • Retention time differences. Generate an Aligned Aggregated Peak Table 40 peaks matched across all 10 samples 2327 peaks matched across at least 2 of 10 samples 249 peaks matched across all 5 samples 7941 peaks matched across at least 2 of 5 samples Check Spectra and Responses of Matched Peaks Check the List of Possible Matches of a Peak

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Page 1: Qingping Tao;1 Daniel Geschwender;1 Chase Heble;1 Stephen ......Analysis of the Great Lakes Top Predator Fish for Novel Halogenated Organic Contaminants by GC GC-HR-ToF Mass Spectrometry"

References 1. S. Reichenbach, X. Tian, Q. Tao, E. Ledford, Z. Wu, O. Fiehn. "Informatics for Cross-Sample Analysis with

Comprehensive Two-Dimensional Gas Chromatography and High-Resolution Mass Spectrometry (GCxGC-

HRMS)". Talanta, 83(4):1279-1288, 2011.

2. Z. Wu, J. Coleman, Q. Tao. "Distinguishing Commercial Diesel Fuel Brands Using Comprehensive Two-Dimensional

Gas Chromatography/Mass Spectrometry". The International Symposium on Capillary Chromatography (ISCC),

Riva del Garda, Italy, May 2018.

3. Q. Tao, S. E. Reichenbach, C. Heble, and Z. Wu. "New Investigator Tools for Finding Unique and Common

Components in Multiple Samples with Comprehensive Two-Dimensional Chromatography." Chromatography

Today, 11, 13-18, 2018.

4. S. Fernando, A. Renaguli, M.S. Milligan, J.J. Pagano, P.K. Hopke, T.M. Holsen, B.S. Crimmins. "Comprehensive

Analysis of the Great Lakes Top Predator Fish for Novel Halogenated Organic Contaminants by GC GC-HR-ToF

Mass Spectrometry". Environ. Sci. Technol., 52(5):2909–2917, 2018.

5. Data processes and screenshots for this publication are from an alpha version of GC Image v2.9 GCxGC-HRMS

(Visit www.gcimage.com for current v2.8 releases).

Introduction

Qingping Tao;1 Daniel Geschwender;1 Chase Heble;1 Stephen E. Reichenbach;1,2 1 GC Image, LLC, Lincoln NE; 2 University of Nebraska, Lincoln NE

Example 1: Essential Oils

•

•

Example 2: Fish Extracts

×

•

•

Tools for Validation

Investigator Workflow

Extended Workflow: Peak-Region Features + Peaks

Chromatograms Peak Tables Aligned Aggregated Peak Table Results

Process individual chromatograms and

detect peaks

Align processed chromatograms and

match all peaks

Extract compound feature vectors

Use feature vectors for sample profiling;

Discover potential marker compounds

Chromatograms Reliable Peaks for Alignment Feature Template with Peak Regions

Align Peak-Region Feature with TICs

Compute Match Ranking for All Peaks Cross-Sample with:

• ID information, i.e. library search, characteristic ions, etc;

• Spectral match factors, i.e. direct match and reverse match factors;

• Retention time differences.

Generate an Aligned Aggregated Peak Table

40 peaks matched across all 10 samples

2327 peaks matched across at least 2 of 10 samples

249 peaks matched across all 5 samples

7941 peaks matched across at least 2 of 5 samples

Check Spectra and Responses of Matched Peaks Check the List of Possible Matches of a Peak

http://www.gcimage.com/

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