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研究生： 辛達雅
Noor Hidayat Abu Bakar
論文名稱： 利用結合質譜儀之筆型探針裝置對固體表面散發出揮發性物質進行分析
Analysis of Volatile Species Emanating from Solid Surfaces Using Pen-probe Devices Coupled with Mass Spectrometer
指導教授： 鄂本帕偉
Urban, Pawel L.
口試委員: 許馨云
Hsu, Hsin-Yun
邱顯鎰
Chiu, Hisen-Yi
洪嘉呈
Horng, Jia-Cherng Jason
陳致真
Zhen, Chih-Chen
學位類別： 博士
Doctor
系所名稱： 理學院 - 化學系
Department of Chemistry
論文出版年： 2023
畢業學年度： 112
語文別： 英文
論文頁數： 118
中文關鍵詞： 揮發性有機化合物 、氮氣 、手持式探頭 、大氣壓化學電離 、串聯質譜儀 、化學物質圖譜 、四極柱飛行時間質譜儀 、皮膚代謝物組學
外文關鍵詞： volatile organic compound, nitrogen, hand-held probe, atmospheric pressure chemical ionization, tandem mass spectrometer, chemical maps, quadrupole time-of-flight mass spectrometer, skin metabolomic
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    • 揮發性有機化合物（VOCs）是一種大量存在於生物及非生物的物質。一般情況下，揮發性會在均勻溶劑萃取步驟後分析。然而，此方法不能對固體樣品中的揮發性有機化合物進行非靶向空間分布分析。而透過將揮發性有機化合物的空間分布視覺化可以定位大量樣品中的揮發性有機化合物之來源。所以，在第一個研究計畫中（第二章），我們展示出一個機械化的筆形探針，並以此對固體樣品中散發出的揮發性有機化學物進行開放空間之採樣並製圖（稱之為「PENVOC」）。此PENVOC系統結合的真空輔助抽氣探針，串聯式質譜儀，及固定探針的機械手臂。在此研究計畫中，我們展示多種巨觀樣品的製圖如：水果、火腿、花朵、穿過的Ｔ恤、暴露在燒香中的口罩手套及起司等各種物質含有揮發性有機化合物。在第二個計畫中，我們開發一款可以便利且快速對人類表皮分泌的揮發性有機化合物製圖的儀器（第三章）。手持式探針包含壓力探針頭以及無線按鈕可以從表面取樣揮發性有機化合物，並讓揮發性有機化合物轉移到四極柱飛行時間質譜儀(Q-ToF-MS)。使用此手持式探針串聯質譜儀對九個健康的受試者採樣。採樣區域包含腋窩、前臂以及額頭。在最終測試中，其中一位受試者攝取葫蘆巴飲料，且在八小時的期間每隔一小時使用手持式探針對受試者採樣一次。我們相信這個分析方法可以用於代謝研究，還有進一步鑑定疾病生物標記後，可以用於非侵入式診斷。

    Volatile organic compounds (VOCs) are found in abundance in both living and non-living objects. Normally, the VOCs are analyzed after homogenization and solvent extraction steps. However, this method does not allow for untargeted analysis of VOC spatial distribution in solid specimens. Visualizing the spatial distribution of VOCs enables localization of the sources of VOCs within a larger specimen. Thus, in the first project (Chapter 2), I present a robotized pen-shaped probe for open-space sampling and mapping of VOCs emanating from solid specimens (dubbed “PENVOC”). The setup of PENVOC incorporates a vacuum-assisted suction probe, tandem mass spectrometer, and robotic handling of the probe. We have shown mapping VOCs in various macroscopic specimens such as fruits, ham, flowers, worn T-shirts and masks, gloves exposed to burn incense, and cheese. In the second project, we developed “Mass Specthoscope” – a convenient tool for rapid sampling and detecting VOCs emitted by human skin (Chapter 3). The handheld probe with a pressurized tip and wireless button enables sampling VOCs from surfaces, and their transfer to the atmospheric pressure chemical ionization source of quadrupole time-of-flight mass spectrometer. Mass Specthoscope was characterized and implemented on the skin of healthy human participants. The sampling regions included armpit, forearm, and forehead. A study was also conducted on one participant who ingested a fenugreek drink, and the participant's skin surface was analyzed over an 8-hour period. We believe that this analytical approach can be used in metabolomic studies, and— following further identification of disease biomarkers—also in non-invasive diagnostics.

    中文摘要 i Abstract ii Acknowledgments iii Table of Contents iv List of Tables vii List of Figures ix List of Acronyms xiv Chapter 1: Introduction 1 1.1 Mass spectrometry 1 1.1.1 Ionization techniques 2 1.1.1.1 Electron ionization 2 1.1.1.2 Chemical ionization 3 1.1.1.3 Electrospray ionization 4 1.1.1.4 Atmospheric pressure chemical ionization 5 1.2.1 Mass analyzers 6 1.2.1.1 Triple quadrupole mass analyzer 6 1.2.1.2 Time-of-flight mass analyzer 7 1.3 Mass spectrometry imaging 8 1.4 Volatile organic compounds 9 1.5 Skin volatome 10 1.5.1 Sweat glands 10 1.5.2 Other factors affecting skin volatome 12 1.6 Sampling methods for human skin volatome 13 1.7 Handheld probe 13 1.8 Robotics in chemistry 14 1.9 Research goals 15 Chapter 2: Robotized Noncontact Open-Space Mapping of Volatile Organic Compounds Emanating from Solid Specimens 16 2.1 Introduction 16 2.2 Experimental section 19 2.2.1 Experimental design 19 2.2.2 Ion source and mass spectrometry setup 21 2.2.3 Operation, data acquisition, and processing 22 2.3 Results and discussion 24 2.3.1 Initial testing and characterization of the system 24 2.3.2 Mapping VOCs released from real specimens 26 2.4 Conclusions 31 Chapter 3: Mass Specthoscope: A Hand-held Extendable Probe for Localized Noninvasive Sampling of Skin Volatome for Online Analysis 32 3.1 Introduction 32 3.2 Experimental section 35 3.2.1 Materials 35 3.2.2 Tandem mass spectrometry 35 3.2.3 Assembly of the Mass Specthoscope 36 3.2.4 Ion source and mass spectrometry setup 38 3.2.5 Sampling skin VOCs 39 3.2.6 Test involving ingestion of fenugreek 40 3.2.7 Reference measurements 40 3.3 Results and discussion 41 3.3.1 Optimization of the system using chemical standards 41 3.3.2 Characterization of the system using chemical standards 42 3.3.3 Testing the system using excised porcine skin 46 3.3.4 Testing the system using fresh and spoiled ham 48 3.3.5 Detection of skin VOCs in healthy individuals 51 3.3.6 Detection of skin VOCs following fenugreek ingestion 58 3.4 Final considerations 62 3.5 Conclusions 63 Chapter 4: Conclusions and Perspectives 64 References 66 Appendix I 92 Appendix II 118

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