서브메뉴
검색
Development of Chemometric Methodologies for Supervised Class-Based Discovery Experiments Using GCxGC-TOFMS: Application to Aerospace Fuel Analysis- [electronic resource]
Development of Chemometric Methodologies for Supervised Class-Based Discovery Experiments Using GCxGC-TOFMS: Application to Aerospace Fuel Analysis- [electronic resource]
상세정보
- 자료유형
- 학위논문파일 국외
- 최종처리일시
- 20240214100117
- ISBN
- 9798379911713
- DDC
- 543
- 저자명
- Ochoa, Grant S.
- 서명/저자
- Development of Chemometric Methodologies for Supervised Class-Based Discovery Experiments Using GCxGC-TOFMS: Application to Aerospace Fuel Analysis - [electronic resource]
- 발행사항
- [S.l.]: : University of Washington., 2023
- 발행사항
- Ann Arbor : : ProQuest Dissertations & Theses,, 2023
- 형태사항
- 1 online resource(252 p.)
- 주기사항
- Source: Dissertations Abstracts International, Volume: 85-01, Section: B.
- 주기사항
- Advisor: Synovec, Robert E.
- 학위논문주기
- Thesis (Ph.D.)--University of Washington, 2023.
- 사용제한주기
- This item must not be sold to any third party vendors.
- 초록/해제
- 요약Comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry detection (GCxGC-TOFMS) is a prominent instrumental technique which produces information rich datasets for the analysis of complex volatile mixtures. Due to this fact advanced data analysis methods are required and chemometric supervised discovery approaches excel at by exploiting class-based experimental design to extract useful chemical information. Analysis of aerospace kerosene-based fuels benefit from these approaches as the samples often contain thousands of unique compounds and features-of-interest may be minute in concentration. This dissertation describes several studies pertaining to the development and application of supervised discovery experiments (tile-based Fisher ratio (F-ratio) and 1v1 analysis) to fuels, focused on extracting pertinent information. First, tile-based F-ratio results were used alongside measures of peak shape consistency to statistically determine which m/z were pure (comprised of a single compound) for each hit for accurate relative quantitation. Next, building on the ideas of the first project, tile-based F-ratio results are used to statistically determine which m/z are consistent between classes to enable the extraction of a purified mass spectrum representing the differences between classes for reliable compound identification. Next, a class-based experiment is set up to target the identities of extractable polar contaminants in rocket fuel using solid-phase extraction. This approach is then applied to multiple fuels for the purpose of inter-batch analysis for errant fuel detection. The extraction behavior of polar compounds within a fuel matrix is then investigated with tile-based 1v1 analysis. Differences in extraction profiles are investigated for several for two different stationary phases as a function of load volume. Finally, partial least squares (PLS) is combined with tile-based variance ranking and RreliefF to improve modeling of carbonaceous deposits in thermal fuel lines, a measure of thermal stability, for a dataset of rocket fuels. The results are then used to identify the compounds that are highly correlated with increased carbon deposition.
- 일반주제명
- Analytical chemistry.
- 일반주제명
- Statistics.
- 일반주제명
- Aerospace engineering.
- 일반주제명
- Fluid mechanics.
- 키워드
- Aerospace fuels
- 키워드
- Chemometrics
- 키워드
- Fisher ratio
- 키워드
- PLS
- 기타저자
- University of Washington Chemistry
- 기본자료저록
- Dissertations Abstracts International. 85-01B.
- 기본자료저록
- Dissertation Abstract International
- 전자적 위치 및 접속
- 로그인 후 원문을 볼 수 있습니다.
MARC
008240612s2023 us |||||||||||||||c||eng d■001000016931781
■00520240214100117
■006m o d
■007cr#unu||||||||
■020 ▼a9798379911713
■035 ▼a(MiAaPQ)AAI30423009
■040 ▼aMiAaPQ▼cMiAaPQ
■0820 ▼a543
■1001 ▼aOchoa, Grant S.
■24510▼aDevelopment of Chemometric Methodologies for Supervised Class-Based Discovery Experiments Using GCxGC-TOFMS: Application to Aerospace Fuel Analysis▼h[electronic resource]
■260 ▼a[S.l.]:▼bUniversity of Washington. ▼c2023
■260 1▼aAnn Arbor :▼bProQuest Dissertations & Theses, ▼c2023
■300 ▼a1 online resource(252 p.)
■500 ▼aSource: Dissertations Abstracts International, Volume: 85-01, Section: B.
■500 ▼aAdvisor: Synovec, Robert E.
■5021 ▼aThesis (Ph.D.)--University of Washington, 2023.
■506 ▼aThis item must not be sold to any third party vendors.
■520 ▼aComprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry detection (GCxGC-TOFMS) is a prominent instrumental technique which produces information rich datasets for the analysis of complex volatile mixtures. Due to this fact advanced data analysis methods are required and chemometric supervised discovery approaches excel at by exploiting class-based experimental design to extract useful chemical information. Analysis of aerospace kerosene-based fuels benefit from these approaches as the samples often contain thousands of unique compounds and features-of-interest may be minute in concentration. This dissertation describes several studies pertaining to the development and application of supervised discovery experiments (tile-based Fisher ratio (F-ratio) and 1v1 analysis) to fuels, focused on extracting pertinent information. First, tile-based F-ratio results were used alongside measures of peak shape consistency to statistically determine which m/z were pure (comprised of a single compound) for each hit for accurate relative quantitation. Next, building on the ideas of the first project, tile-based F-ratio results are used to statistically determine which m/z are consistent between classes to enable the extraction of a purified mass spectrum representing the differences between classes for reliable compound identification. Next, a class-based experiment is set up to target the identities of extractable polar contaminants in rocket fuel using solid-phase extraction. This approach is then applied to multiple fuels for the purpose of inter-batch analysis for errant fuel detection. The extraction behavior of polar compounds within a fuel matrix is then investigated with tile-based 1v1 analysis. Differences in extraction profiles are investigated for several for two different stationary phases as a function of load volume. Finally, partial least squares (PLS) is combined with tile-based variance ranking and RreliefF to improve modeling of carbonaceous deposits in thermal fuel lines, a measure of thermal stability, for a dataset of rocket fuels. The results are then used to identify the compounds that are highly correlated with increased carbon deposition.
■590 ▼aSchool code: 0250.
■650 4▼aAnalytical chemistry.
■650 4▼aStatistics.
■650 4▼aAerospace engineering.
■650 4▼aFluid mechanics.
■653 ▼aAerospace fuels
■653 ▼aChemometrics
■653 ▼aFisher ratio
■653 ▼aMass spectrometry
■653 ▼aTwo-dimensional gas chromatography
■653 ▼aPLS
■690 ▼a0486
■690 ▼a0204
■690 ▼a0538
■690 ▼a0463
■71020▼aUniversity of Washington▼bChemistry.
■7730 ▼tDissertations Abstracts International▼g85-01B.
■773 ▼tDissertation Abstract International
■790 ▼a0250
■791 ▼aPh.D.
■792 ▼a2023
■793 ▼aEnglish
■85640▼uhttp://www.riss.kr/pdu/ddodLink.do?id=T16931781▼nKERIS▼z이 자료의 원문은 한국교육학술정보원에서 제공합니다.
■980 ▼a202402▼f2024
