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Normalized Mass Maps in Three-Dimensional Space Combining Kendrick-like Values with Chromatographic Separation for
Robert J Strife1, Scott Campbell1, Jason M Price2
1Sierra Analytics, 5815 Stoddard Road, Suite 601, Modesto, California 95356, United States.
Journal of the American Society for Mass Spectrometry
|March 18, 2021
Summary
This study introduces a 3D mass map integrating retention time for analyzing complex mixtures. This novel approach aids in identifying impurities and potentially resolving isomers in supercritical fluid chromatography-Orbitrap FTMS analyses.
Area of Science:
- Analytical Chemistry
- Chromatography
- Mass Spectrometry
Background:
- Complex mixtures require advanced analytical techniques for comprehensive characterization.
- Traditional mass mapping methods lack retention time information, limiting isomer resolution.
Purpose of the Study:
- To develop an interactive 3D normalized mass map (NMM) incorporating retention time.
- To enhance the analysis of complex samples, including the identification of impurities and resolution of isomers.
Main Methods:
- Combined Supercritical Fluid Chromatography (SFC) with Orbitrap Fourier Transform Mass Spectrometry (FTMS).
- Development of a novel, fully rotatable, and interactive 3D "Kendrick-like" normalized mass map (NMM) software platform.
- Utilized interactive graphics tools for data visualization and analysis.
Main Results:
- Discovered unexpected elution patterns of block ethoxylate-propoxylate oligomers.
- Successfully identified impurities within the analyzed samples using the 3D NMM.
- Demonstrated automated generation of reconstructed ion chromatograms by selecting map glyphs.
Conclusions:
- The 3D NMM provides a powerful tool for analyzing complex mixtures by integrating mass and retention time data.
- This method facilitates impurity identification and offers potential for resolving isomeric compounds.
- The interactive nature of the 3D NMM enhances data exploration and discovery in SFC-Orbitrap FTMS analysis.
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