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Tang Yue Accepted Thesis 8-7-18.pdf (1.13 MB)

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Non-Integer Root Transformations for Preprocessing Nano-Electrospray Ionization High Resolution Mass Spectra for the Classification of Cannabis

Tang, Yue, tang
http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1534221170873289

Abstract Details

2018, Master of Science (MS), Ohio University, Chemistry and Biochemistry (Arts and Sciences).
Typically, for measurements with high dynamic range, the range is reduced by using the square root transform. By using non-integer roots coupled with systematic experimental design, improvements to the measurements may be obtained. The effect of using non-integer root transformation was evaluated using high-resolution mass spectrometry (HRMS) combined with nano-electrospray ionization (Nano-ESI) to differentiate 23-samples of Cannabis. The mass spectra were evaluated and classified using different mass resolving powers and non-integer root transformations. Classification was achieved by super partial least squares discriminant analysis (sPLSDA), support vector machine (SVM), and SVM classification tree type entropy (SVMTreeH). The 2.5 root transformation gave the best overall performance at different resolving powers for chemical profiling from a multilevel (4 × 5) factorial experimental design. Response surface modeling using a cubic polynomial model of the sPLS-DA prediction accuracies yielded optima at 0.00407 for resolving power and 2.51 for the root transformation. Root transformation is an important spectral preprocessing tool for decreasing the dynamic range so that the relative variance of smaller but more important features may be inflated.
Peter Harrington (Advisor)
Anthony Stender (Committee Member)
Jessica White (Committee Member)
Martin Kordesch (Committee Member)
29 p.
Chemistry
HRMS; Nano-ESI; Orbitrap; Response surface modeling; Factory design; Chemometrics

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Citations

  • Tang, tang, Y. (2018). Non-Integer Root Transformations for Preprocessing Nano-Electrospray Ionization High Resolution Mass Spectra for the Classification of Cannabis [Master's thesis, Ohio University]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1534221170873289

    APA Style (7th edition)

  • Tang, tang, Yue. Non-Integer Root Transformations for Preprocessing Nano-Electrospray Ionization High Resolution Mass Spectra for the Classification of Cannabis . 2018. Ohio University, Master's thesis. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1534221170873289.

    MLA Style (8th edition)

  • Tang, tang, Yue. "Non-Integer Root Transformations for Preprocessing Nano-Electrospray Ionization High Resolution Mass Spectra for the Classification of Cannabis ." Master's thesis, Ohio University, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1534221170873289

    Chicago Manual of Style (17th edition)

ohiou1534221170873289
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© 2018, all rights reserved.
This open access ETD is published by Ohio University and OhioLINK.