三维荧光与高分辨率质谱技术在溶解性有机物结构解析中的研究进展
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摘要
三维荧光光谱耦合平行因子分析技术(EEM-PARAFAC)可解析溶解性有机物结构,但目前对PARAFAC拟合组分的性质尚不了解,高分辨率质谱能从分子层级解析溶解性有机物结构;本文总结近年来三维荧光光谱技术(EEM-PARAFAC)及高分辨率质谱技术(FT-ICR-MS)用于溶解性有机物研究进展,介绍了两种技术的表征方法和应用情况,分析了两种技术的发展、联系以及目前面临的问题与挑战。
Three-dimensional fluorescence spectrometry coupled with the parallel factor analysis(EEM-PARAFAC) can be used to analyze the structure of dissolved organic compounds. However, the molecular signatures associated with PARAFAC components are poorly defined. High-resolution mass spectrometry can resolve the dissolved organic structure from the molecular level. In this paper, recent advances in three-dimensional fluorescence spectroscopy(EEM-PARAFAC) and high-resolution mass spectrometry(FT-ICR-MS) were summarized. The principles, characterization methods, and applications of the two technologies were introduced. The relationship and challenges between the two technologies were analyzed.
Three-dimensional fluorescence spectrometry coupled with the parallel factor analysis(EEM-PARAFAC) can be used to analyze the structure of dissolved organic compounds. However, the molecular signatures associated with PARAFAC components are poorly defined. High-resolution mass spectrometry can resolve the dissolved organic structure from the molecular level. In this paper, recent advances in three-dimensional fluorescence spectroscopy(EEM-PARAFAC) and high-resolution mass spectrometry(FT-ICR-MS) were summarized. The principles, characterization methods, and applications of the two technologies were introduced. The relationship and challenges between the two technologies were analyzed.
引文
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[7] CHEN H, LIAO Z L, GU X Y, et al. Anthropogenic Influences of Paved Runoff and Sanitary Sewage on the Dissolved Organic Matter Quality of Wet Weather Overflows:An Excitation-Emission Matrix Parallel Factor Analysis Assessment[J]. Environ Sci Technol,2017, 51(3):1157-67.
[8] SLEIGHTER R L, HATCHER P G. Fourier Transform Mass Spectrometry for the Molecular Level Characterization of Natural Organic Matter:Instrument Capabilities, Applications, and Limitations[J]. Fourier Transforms-Approach to Scientific Principles,2011, 295-320.
[9] NEBBIOSO A, PICCOLO A. Molecular characterization of dissolved organic matter(DOM):a critical review[J]. Anal Bioanal Chem, 2013, 405(1):109-24.
[10] COBLE P G. Characterization of marine and terrestrial DOM in seawater using excitation-emission matrix spectroscopy[J]. Marine Chemistry, 1996, 51(4):325-46.
[11]陈诗雨,李燕,李爱民.溶解性有机物研究中三维荧光光谱分析的应用[J].环境科学与技术, 2015, 5):64-8.
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[14] LAPIERRE J F, DEL GIORGIO P A. Partial coupling and differential regulation of biologically and photo-chemically labile dissolved organic carbon across boreal aquatic networks[J]. Biogeosciences, 2014, 11(20):5969-85.
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[18] HENDERSON R K, BAKER A, MURPHY K R, et al. Fluorescence as a potential monitoring tool for recycled water systems:a review[J]. Water Res, 2009, 43(4):863-81.
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[20] REEMTSMA T. Comparative Investigation of Low-MolecularWeight Fulvic Acids of Different Origin by SEC-Q-TOF-MS-New Insights into Structure and Formation[J]. Environ Sci Technol, 2005,
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[22] LEVINE A D, TCHOBANOGLOUS G, ASANO T. Characterization of the Size Distribution of Contaminants in Wastewater:Treatment and Reuse Implications[J]. Journal, 1985, 57(7):805-16.
[23] MARSHALL A G, HENDRICKSON C L, JACKSON G S.Fourier transform ion cyclotron resonance mass spectrometry:a primer[J]. Mass spectrometry reviews, 1998, 17(1):1-35.
[24] HERZSPRUNG P, HERTKORN N, VON TUMPLING W, et al. Molecular formula assignment for dissolved organic matter(DOM)using high-field FT-ICR-MS:chemical perspective and validation of sulphur-rich organic components(CHOS)in pit lake samples[J].Anal Bioanal Chem, 2016, 408(10):2461-9.
[25] OHNO T, OHNO P E. Influence of heteroatom pre-selection on the molecular formula assignment of soil organic matter components determined by ultrahigh resolution mass spectrometry[J]. Anal Bioanal Chem, 2013, 405(10):3299-306.
[26] HERZSPRUNG P, HERTKORN N, VON TUMPLING W, et al. Understanding molecular formula assignment of Fourier transform ion cyclotron resonance mass spectrometry data of natural organic matter from a chemical point of view[J]. Anal Bioanal Chem, 2014,406(30):7977-87.
[27] HERZSPRUNG P, W V T, HERTKORN N, et al. High-field FTICR-MS data evaluation of natural organic matter:are CHON5S2molecular class formulas assigned to(13)C isotopic m/z and in reality CHO components?[J]. Anal Chem, 2015, 87(19):9563-6.
[28] KOCH B P, DITTMAR T, WITT M, et al. Fundamentals of molecular formula assignment to ultrahigh resolution mass data of natural organic matter[J]. Anal Chem, 2007, 79(4):1758-63.
[29] KIM S, KRAMER R W, HATCHER P G. Graphical method for analysis of ultrahigh-resolution broadband mass spectra of natural organic matter, the van Krevelen diagram[J]. Anal Chem, 2003,75(20):5336-44.
[30] HEFFNER C, SILWAL I, PECKENHAM J M, et al. Emerging technologies for identification of disinfection byproducts:GC/FT-ICR MS characterization of solvent artifacts[J]. Environmental Science&Technology, 2007, 41(15):5419-25.
[31] BALUHA D R, BLOUGH N V, DEL VECCHIO R. Selective mass labeling for linking the optical properties of chromophoric dissolved organic matter to structure and composition via ultrahigh resolution electrospray ionization mass spectrometry[J]. Environ Sci Technol, 2013, 47(17):9891-7.
[32] GONSIOR M, ZWARTJES M, COOPER W J, et al. Molecular characterization of effluent organic matter identified by ultrahigh resolution mass spectrometry[J]. Water Res, 2011, 45(9):2943-53.
[33] OHNO T, PARR T B, GRUSELLE M C, et al. Molecular composition and biodegradability of soil organic matter:a case study comparing two new England forest types[J]. Environ Sci Technol,2014, 48(13):7229-36.
[34] LAVONEN E E, KOTHAWALA D N, TRANVIK L J, et al.Tracking changes in the optical properties and molecular composition of dissolved organic matter during drinking water production[J].Water Res, 2015, 85(286-94.
[35] HERZSPRUNG P, VON TUMPLING W, HERTKORN N, et al.Variations of DOM quality in inflows of a drinking water reservoir:linking of van Krevelen diagrams with EEMF spectra by rank correlation[J]. Environ Sci Technol, 2012, 46(10):5511-8.
[36] STUBBINS A, LAPIERRE J F, BERGGREN M, et al. What's in an EEM? Molecular signatures associated with dissolved organic fluorescence in boreal Canada[J]. Environ Sci Technol, 2014, 48(18):10598-606.
[2] BAKER A, INVERARITY R. Protein-like fluorescence intensity as a possible tool for determining river water quality[J]. Hydrological Processes, 2004, 18(15):2927-45.
[3] BAKER A, SPENCER R G M. Characterization of dissolved organic matter from source to sea using fluorescence and absorbance spectroscopy[J]. Science of The Total Environment, 2004, 333(1-3):217-32.
[4] WELKER A. Occurrence and fate of organic pollutants in combined sewer systems and possible impacts on receiving waters[J].Water Sci Technol, 2007, 56(10):141-8.
[5] BAKER A, TIPPING E, THACKER S A, et al. Relating dissolved organic matter fluorescence and functional properties[J].Chemosphere, 2008, 73(11):1765-72.
[6] HAMBLY A C, ARVIN E, PEDERSEN L F, et al. Characterising organic matter in recirculating aquaculture systems with fluorescence EEM spectroscopy[J]. Water Res, 2015, 83(112-20.
[7] CHEN H, LIAO Z L, GU X Y, et al. Anthropogenic Influences of Paved Runoff and Sanitary Sewage on the Dissolved Organic Matter Quality of Wet Weather Overflows:An Excitation-Emission Matrix Parallel Factor Analysis Assessment[J]. Environ Sci Technol,2017, 51(3):1157-67.
[8] SLEIGHTER R L, HATCHER P G. Fourier Transform Mass Spectrometry for the Molecular Level Characterization of Natural Organic Matter:Instrument Capabilities, Applications, and Limitations[J]. Fourier Transforms-Approach to Scientific Principles,2011, 295-320.
[9] NEBBIOSO A, PICCOLO A. Molecular characterization of dissolved organic matter(DOM):a critical review[J]. Anal Bioanal Chem, 2013, 405(1):109-24.
[10] COBLE P G. Characterization of marine and terrestrial DOM in seawater using excitation-emission matrix spectroscopy[J]. Marine Chemistry, 1996, 51(4):325-46.
[11]陈诗雨,李燕,李爱民.溶解性有机物研究中三维荧光光谱分析的应用[J].环境科学与技术, 2015, 5):64-8.
[12] COBLE P G, GREEN S A, BLOUGH N V, et al. Characterization of Dissolved Organic-Matter in the Black-Sea by Fluorescence Spectroscopy[J]. Nature, 1990, 348(6300):432-5.
[13] VAN HEUSDEN M C, THOMPSON F, DENNIS J, et al. Distribution and optical properties of CDOM in the Arabian Sea during the 1995 Southwest Monsoon[J]. Deep-Sea Research Part Ii-Topical Studies in Oceanography, 1998, 45(10-11):2195-223.
[14] LAPIERRE J F, DEL GIORGIO P A. Partial coupling and differential regulation of biologically and photo-chemically labile dissolved organic carbon across boreal aquatic networks[J]. Biogeosciences, 2014, 11(20):5969-85.
[15]戴春燕,吴静,向熙, et al.工业废水为主的城市污水的荧光指纹特征[J].光谱学与光谱分析, 2013, 02):414-7.
[16] HARUN S, BAKER A, BRADLEY C, et al. Spatial and seasonal variations in the composition of dissolved organic matter in a tropical catchment:the Lower Kinabatangan River, Sabah, Malaysia[J]. Environ Sci Process Impacts, 2016, 18(1):137-50.
[17]吴静,陈庆俊,陈茂福, et al.城市污水的三维荧光指纹特征比较[J].光学学报, 2008, 10):2022-5.
[18] HENDERSON R K, BAKER A, MURPHY K R, et al. Fluorescence as a potential monitoring tool for recycled water systems:a review[J]. Water Res, 2009, 43(4):863-81.
[19] CARSTEA E M, BRIDGEMAN J, BAKER A, et al. Fluorescence spectroscopy for wastewater monitoring:A review[J]. Water Res, 2016, 95(205-19.
[20] REEMTSMA T. Comparative Investigation of Low-MolecularWeight Fulvic Acids of Different Origin by SEC-Q-TOF-MS-New Insights into Structure and Formation[J]. Environ Sci Technol, 2005,
[21] ASSAAD A, PONTVIANNE S, PONS M N. Photodegradationbased detection of fluorescent whitening agents in a mountain river[J]. Chemosphere, 2014, 100(27-33.
[22] LEVINE A D, TCHOBANOGLOUS G, ASANO T. Characterization of the Size Distribution of Contaminants in Wastewater:Treatment and Reuse Implications[J]. Journal, 1985, 57(7):805-16.
[23] MARSHALL A G, HENDRICKSON C L, JACKSON G S.Fourier transform ion cyclotron resonance mass spectrometry:a primer[J]. Mass spectrometry reviews, 1998, 17(1):1-35.
[24] HERZSPRUNG P, HERTKORN N, VON TUMPLING W, et al. Molecular formula assignment for dissolved organic matter(DOM)using high-field FT-ICR-MS:chemical perspective and validation of sulphur-rich organic components(CHOS)in pit lake samples[J].Anal Bioanal Chem, 2016, 408(10):2461-9.
[25] OHNO T, OHNO P E. Influence of heteroatom pre-selection on the molecular formula assignment of soil organic matter components determined by ultrahigh resolution mass spectrometry[J]. Anal Bioanal Chem, 2013, 405(10):3299-306.
[26] HERZSPRUNG P, HERTKORN N, VON TUMPLING W, et al. Understanding molecular formula assignment of Fourier transform ion cyclotron resonance mass spectrometry data of natural organic matter from a chemical point of view[J]. Anal Bioanal Chem, 2014,406(30):7977-87.
[27] HERZSPRUNG P, W V T, HERTKORN N, et al. High-field FTICR-MS data evaluation of natural organic matter:are CHON5S2molecular class formulas assigned to(13)C isotopic m/z and in reality CHO components?[J]. Anal Chem, 2015, 87(19):9563-6.
[28] KOCH B P, DITTMAR T, WITT M, et al. Fundamentals of molecular formula assignment to ultrahigh resolution mass data of natural organic matter[J]. Anal Chem, 2007, 79(4):1758-63.
[29] KIM S, KRAMER R W, HATCHER P G. Graphical method for analysis of ultrahigh-resolution broadband mass spectra of natural organic matter, the van Krevelen diagram[J]. Anal Chem, 2003,75(20):5336-44.
[30] HEFFNER C, SILWAL I, PECKENHAM J M, et al. Emerging technologies for identification of disinfection byproducts:GC/FT-ICR MS characterization of solvent artifacts[J]. Environmental Science&Technology, 2007, 41(15):5419-25.
[31] BALUHA D R, BLOUGH N V, DEL VECCHIO R. Selective mass labeling for linking the optical properties of chromophoric dissolved organic matter to structure and composition via ultrahigh resolution electrospray ionization mass spectrometry[J]. Environ Sci Technol, 2013, 47(17):9891-7.
[32] GONSIOR M, ZWARTJES M, COOPER W J, et al. Molecular characterization of effluent organic matter identified by ultrahigh resolution mass spectrometry[J]. Water Res, 2011, 45(9):2943-53.
[33] OHNO T, PARR T B, GRUSELLE M C, et al. Molecular composition and biodegradability of soil organic matter:a case study comparing two new England forest types[J]. Environ Sci Technol,2014, 48(13):7229-36.
[34] LAVONEN E E, KOTHAWALA D N, TRANVIK L J, et al.Tracking changes in the optical properties and molecular composition of dissolved organic matter during drinking water production[J].Water Res, 2015, 85(286-94.
[35] HERZSPRUNG P, VON TUMPLING W, HERTKORN N, et al.Variations of DOM quality in inflows of a drinking water reservoir:linking of van Krevelen diagrams with EEMF spectra by rank correlation[J]. Environ Sci Technol, 2012, 46(10):5511-8.
[36] STUBBINS A, LAPIERRE J F, BERGGREN M, et al. What's in an EEM? Molecular signatures associated with dissolved organic fluorescence in boreal Canada[J]. Environ Sci Technol, 2014, 48(18):10598-606.