Photochemistry; Spectroscopy; UV/Vis; Data base; Radiative transfer
Abstract :
[en] The “Science-softCon UV/Vis+ Photochemistry Database” (www.photochemistry.org) is a large and comprehensive collection of EUV-VUV-UV-Vis-NIR spectral data and other photochemical information assembled from published peer-reviewed papers. The database contains photochemical data including absorption, fluorescence, photoelectron, and circular and linear dichroism spectra, as well as quantum yields and photolysis related data that are critically needed in many scientific disciplines.
This manuscript gives an outline regarding the structure and content of the “Science-softCon UV/Vis+ Photochemistry Database”. The accurate and reliable molecular level information provided in this database is fundamental in nature and helps in proceeding further to understand photon, electron and ion induced chemistry of molecules of interest not only in spectroscopy, astrochemistry, astrophysics, Earth and planetary sciences, environmental chemistry, plasma physics but also in applied fields such as medical diagnostics, agriculture, biochemistry, pharmacy and catalysis. In order to illustrate this, we show in sections 3-1-3.4 the use of the UV/Vis+ Photochemistry Database in three different fields of scientific endeavor.
Disciplines :
Chemistry
Author, co-author :
Noelle, Andreas; Science-SoftCon
Vandaele, Ann Carine; BIRA-IASB > Planetary Aeronomy Division
Martin-Torres, Javier; Lulea University of Technology, Sweden > Dpt of Computer Science > Electrical and Space Engeneering
Yuan, Chenyi; U.S. Environmental Protection Agency, Athens GA, USA > Office of Research and Development > Oak Ridge Institute of Science and Education
Rajahsekhar, Balabhadrapatruni; Bhabha Atomic Research Center, Mumbai > Atomic and Molecular Physics Division
Fahr, Askar; American Chemical Society > Office of Research Grants
Hartmann, Gerd; Science-SoftCon
Lary, David; University of Texas at Dallas > W.B. Hanson Center for Space Sciences > Department of Physics
Lee, Yuan-Pern; Academia Sinica, Taippei, Taiwan > Institute of Atomic and Molecular Sciences
Limão-Vieira, Paulo; Unversidade NOVA de Lisboa > Department of Physics > Atomic and Molecular Collision Laboratory
Locht, Robert ; Université de Liège - ULiège > Département de chimie (sciences) MolSys Research Unit > Laboratory for Molecular Dynamics
McNeil, Kristopher; ETH Zürich > Institue of Biochemistry and Polutant Dynamics
Orlando, J.J.; UCAR, Boulder, USA > Atmospheric Chemistry Division
Salama, Farid; NASA-Ames Research Center > Space Science & Astrobiology Division
Wayne, Richard; University of Oxford > Chemistry Department
Gordon, I.E., Rothman, L.S., Hill, C., Kochanov, R.V., Tan, Y., Bernath, P.F., Birk, M., Boudon, V., Campargue, A., Chance, K.V., Drouin, B.J., Flaud, J.-.M., Gamache, R.R., Hodges, J.T., Jacquemart, D., Perevalov, V.I., Perrin, A., Shine, K.P., Smith, M.-A.H., Tennyson, J., Toon, G.C., Tran, H., Tyuterev, V.G., Barbe, A., Császár, A.G., Devi, V.M., Furtenbacher, T., Harrison, J.J., Hartmann, J.-.M., Jolly, A., Johnson, T.J., Karman, T., Kleiner, I., Kyuberis, A.A., Loos, J., Lyulin, O.M., Massie, S.T., Mikhailenko, S.N., Moazzen-Ahmadi, N., Müller, H.S.P., Naumenko, O.V., Nikitin, A.V., Polyansky, O.L., Rey, M., Rotger, M., Sharpe, S.W., Sung, K., Starikova, E., Tashkun, S.A., Auwera, J.V., Wagner, G., Wilzewski, J., Wcisło, P., Yu, S., Zak, E.J., The HITRAN2016 molecular spectroscopic database. J Quant Spectrosc Radiat Transfer 203 (2017), 3–69.
Jacquinet-Husson, N., Arié, E., Ballard, J., Barbe, A., Bjoraker, G., Bonnet, B., Brown, L.R., Camy-Peyret, C., Champion, J.P., Chédin, A., Chursin, A., Clerbaux, C., Duxbury, G., Flaud, J.M., Fourrié, N., Fayt, A., Graner, G., Gamache, R.R., Goldman, A., Golovko, V., Guelachvili, G., Hartmann, J.M., Hilico, J.C., Hillman, J., Lefèvre, G., Lellouch, E., Mikhailenko, S.N., Naumenko, O.V., Nemtchinov, V., Newnham, D.A., Nikitin, A., Orphal, J., Perrin, A., Reuter, D.C., Rinsland, C.P., Rosenmann, L., Rothman, L.S., Scott, N.A., Selby, J., Sinitsa, L.N., Sirota, J.M., Smith, A.M., Smith, K.M., Tyuterev, V.G., Tipping, R.H., Urban, S., Varanasi, P., Weber, M., The 1997 spectroscopic GEISA databank. J Quant Spectrosc Radiat Transfer 62:2 (1999), 205–254.
Jacquinet-Husson, N., Armante, R., Scott, N.A., Chédin, A., Crépeau, L., Boutammine, C., Bouhdaoui, A., Crevoisier, C., Capelle, V., Boonne, C., Poulet-Crovisier, N., Barbe, A., Chris Benner, D., Boudon, V., Brown, L.R., J., B., Campargue, A., Coudert, L.H., Devi, V.M., Down, M.J., Drouin, B.J., Fayt, A., Fittschen, C., Flaud, J.M., Gamache, R., Harrison, J.J., Hill, C., Hodnebrog, O., Hu, S.M., Jacquemart, D., Jolly, A., Jiménez, C., Lavrentieva, N.N., Liu, A.W., Lodi, L., Lyulin, O.M., Massie, S.T., Mikhailenko, S., Müller, H.S.P., Naumenko, O.V., Nikitin, A., Nielsen, C.J., Orphal, J., Perevalov, V.I., Perrin, A., Polovtseva, E., Predoi-Cross, A., Rotger, M., Ruth, A.A., Yu, S.S., Sung, K., Tashkun, S.A., Tennyson, J., Tyuterev, V.G., Vander Auwera, J., Voronin, B.A., Makie, A., The 2015 edition of the GEISA spectroscopic database. J Mol Spectrosc 327 (2016), 31–72.
Keller-Rudek, H., Moortgat, G., Sander, R., Sörensen, R., The MPI-Mainz UV/VIS spectral atlas of gaseous molecules of atmospheric interest. Earth Syst Sci Data 5 (2013), 365–373.
Scientific data and information. A Report of the CSPR Assessment Panel on Scientific Data and Information, International Council for Science (ICSU), 2004.
Noelle, A., Hartmann, G.K., Fahr, A., Lary, D., Lee, Y.-.P., Limao-Vieira, P., Locht, R., Martin Torres, F.J., McNeill, K., Orlando, J.J., Salama, F., Vandaele, A.C., Wayne, R.P., Rajasekhar, B.N., UV/Vis+ spectra data base. science-softCon, 2019 12th edition. ISBN 978-3-00-063188-7.
Noelle, A., PhD Thesis. 1996, University Frankfurt. Germany.
Noelle, A., Heydtmann, H., Meller, R., Schneider, W., Moortgat, G., Absorption spectrum and absorption cross sections of COF2 at 296 K in the range 200-230 nm. Geophys Res Lett 19:3 (1992), 281–284.
Molina, L.T., Molina, M.J., Chemistry of fluorine in the stratosphere. 182nd American chemical society national meeting, New York, 1982.
Nguyen, D.D., Jones, N.C., Hoffmann, S.V., Spanget-Larsen, J., Electronic states of dibenzo-p-dioxin. A synchrotron radiation linear dichroism investigation. Chem Phys 519 (2019), 64–68.
Lary, D.J., Halogens and the chemistry of the free troposphere. Atmos Chem Phys 5 (2005), 227–237.
Croskey, C.L., Kampfer, N., Belivacqua, R.M., Hartmann, G.K., Kunzi, K.F., Schwartz, P.R., Olivero, J.J., Puliafito, S.E., Aellig, C., Umlauft, G., Waltman, W.B., Degenhardt, W., The Millimeter Wave Atmospheric Sounder (MAS): a shuttle-based remote sensing experiment. IEEE Trans Microw Theory Tech 40:6 (1992), 1090–1100.
Curdt, W., Brekke, P., Feldman, U., Wilhelm, K., Dwivedi, B.N., Schühle, U., Lemaire, P., The SUMER spectral atlas of solar-disk features. Astron Astrophys 375:2 (2001), 591–613.
Curdt, W., Landi, E., Feldman, U., The SUMER spectral atlas of solar coronal features. Astron Astrophys 427:3 (2004), 1045–1054.
Leifer, A., The kinetics of environmental aquatic photochemistry: theory and practice. ACS professional reference book, 1988, American Chemical Society, USA.
Apell, Jennifer N., McNeill, K., Updated and validated solar irradiance reference spectra for estimating environmental photodegradation rates. Environ Sci 21:3 (2019), 427–437.
GCSOLAR. version 1.0 with graphical user interface. 2018 Aug 26, 2019]; Available from: https://www.epa.gov/ceam/gcsolar.
Bodrato, M., Vione, D., APEX (Aqueous Photochemistry of Environmentally occurring Xenobiotics): a free software tool to predict the kinetics of photochemical processes in surface waters. Environ Sci 16:4 (2014), 732–740.
Perez, E.R., Le Calvé, S., Mirabel, P., Near-UV molar absorptivities of alachlor, mecroprop-p, pendimethalin, propanil and trifluralin in methanol. J Photochem Photobiol A 193:2–3 (2008), 237–244.
Draper, W.M., Determination of wavelength-averaged, near UV quantum yields for environmental chemicals. Chemosphere 14:9 (1985), 1195–1203.
Chelme-Ayala, P., El-Din, M.G., Smith, D.W., Degradation of bromoxynil and trifluralin in natural water by direct photolysis and UV plus H2O2 advanced oxidation process. Water Res 44:7 (2010), 2221–2228.
Cooper, J.K., Grant, C.D., Zhang, J.Z., Experimental and TD-DFT study of optical absorption of six explosive molecules: RDX, HMX, PETN, TNT, TATP, and HMTD. J Phys Chem A 117:29 (2013), 6043–6051.
Spanggord, R.J., T. Mill, T.-.W. Chou, W.R. Mabey, and J.H. Smith, Environmental fate studies on certain munition wastewater constituents - laboratory studies. Phase II final report ADA099256.1980: Menlo Park, CA.
Orloff, M.K., Mullen, P.A., Rauch, F.C., Molecular orbital study of the electronic structure and spectrum of hexahydro-1,3,5-trinitro-s-triazine. J Phys Chem 74:10 (1970), 2189–2192.
Feigenbrugel, V., Loew, C., Calvé, S.L., Mirabel, P., Near-UV molar absorptivities of acetone, alachlor, metolachlor, diazinon and dichlorvos in aqueous solution. J Photochem Photobiol A 174:1 (2005), 76–81.
Kochany, J., Maguire, R.J., Sunlight photodegradation of metolachlor in water. J Agric Food Chem 42:2 (1994), 406–412.
Zeng, T., Arnold, W.A., Pesticide photolysis in prairie potholes: probing photosensitized processes. Environ Sci Technol 47:13 (2013), 6735–6745.
Chance, K., Ultraviolet and visible spectroscopy and spaceborne remote sensing of the Earth's atmosphere. Comptes Rendus Physique 6:8 (2005), 836–847.
Pereira, J., Porto-Figueira, P., Cavaco, C., Taunk, K., Rapole, S., Dhakne, R., Nagarajaram, H., Câmara, J.S., Breath analysis as a potential and non-invasive frontier in disease diagnosis: an overview. Metabolites 5 (2014), 3–55.
Minh, T.D.C., Oliver, S.R., Ngo, J., Flores, R., Midyett, J., Meinardi, S., Carlson, M.K., Rowland, F.S., Blake, D.R., Galassetti, P.R., Noninvasive measurement of plasma glucose from exhaled breath in healthy and type 1 diabetic subjects. Am J Physiol Endocrinol Metab 300 (2011), E1166–E1175.
Phillips, M., Erickson, G.A., Sabas, M., Smith, J.P., Greenberg, J., Volatile organic compounds in the breath of patients with schizophrenia. J Clin Pathol 48 (1995), 466–469.
Buszewski, B., Grzywinsk, D., Ligor, T., Stacewicz, T., Bielecki, Z., Wojtas, J., Detection of volatile organic compounds as biomarkers in breath analysis by different analytical techniques. Bio Anal 5:18 (2013), 2287–2306.
Bai, L., Smuts, J., Walsh, P., Fan, H., Hildenbrand, Z., Wong, D., Wetz, D., Schug, K.A., Permanent gas analysis using gas chromatography with vacuum ultraviolet detection. J Chromatograph A 1388 (2015), 244–250.
Schug, K.A., Sawicki, I., Carlton, J.D.D., Fan, H., McNair, H.M., Nimmo, J.P., Kroll, P., Smuts, J., Walsh, P., Harrison, D., Vacuum ultraviolet detector for gas chromatography. Anal Chem 86 (2014), 8329–8335.
Anthony, I.G.M., Brantley, M.R., Gaw, C.A., Floyd, A.R., Solouki, T., Vacuum ultraviolet spectroscopy and mass spectrometry: a tandem detection approach for improved identification of gas chromatography-eluting compounds. Anal Chem 90 (2018), 4878–4885.
Gruber, B., Groeger, T., Harrison, D., Zimmermann, R., Vacuum ultraviolet absorption spectroscopy in combination with comprehensive two-dimensional gas chromatography for the monitoring of volatile organic compounds in breath gas: a feasibility study. J Chromatograph A 1464 (2016), 141–146.
Iwata, T., Katagiri, T., Matsuura, Y., Real-time analysis of isoprene in breath by using ultraviolet-absorption spectroscopy with a hollow optical fiber gas cell. Sensors (Basel), 16(12), 2016, 2058.
Dawes, A., Pascual, N., Hoffmann, S.V., Jones, N.C., Mason, N.J., Vacuum ultraviolet photoabsorption spectroscopy of crystalline and amorphous benzene. Phys Chem Chem Phys 19 (2017), 27544–27555.
Bertaux, J.L., Korablev, O., Perrier, S., Quémerais, E., Montmessin, F., Leblanc, F., Lebonnois, S., Rannou, P., Lefèvre, F., Forget, F., Fedorova, A., Dimarellis, E., Reberac, A., Fonteyn, D., Chaufray, J.Y., Guibert, S., SPICAM on Mars Express: observing modes and overview of UV spectrometer data and scientific results. J Geophys Res, 111, 2006, E10S90.
Piccialli, A., Vandaele, A.C., Trompet, L., Neary, L., Viscardy, S., Erwin, J.T., Daerden, F., Robert, S., Aoki, S., Willame, Y., Wilquet, V., Maattanen, A., Lefevre, F., Montmessin, F., Impact of gradients at the Martian terminator on the retrieval of ozone from SPICAM/MEx. Icarus, 2019 acc.
Robert, S., Vandaele, A.C., Thomas, I.R., Willame, Y., Daerden, F., Delanoye, S., Depiesse, C., Drummond, R., Neefs, E., Neary, L., Ristic, B., Mason, J., Lopez-Moreno, J.J., Rodriguez-Gomez, J.F., Patel, M.R., Bellucci, G., Team, t.N., Expected performances of the NOMAD/ExoMars instrument. Planet Space Sci 124 (2016), 94–104.
Daerden, F., Neary, L., Viscardy, S., Garcia-Munoz, A., Clancy, R.T., Smith, M.D., Encrenaz, T., Fedorov, A., Mars atmospheric chemistry simulations with the GEM-Mars general circulation model. Icarus 326 (2019), 197–224.
Lefèvre, F., Lebonnois, S., Montmessin, F., Forget, F., Three-dimensional modeling of ozone on Mars. J Geophys Res, 109, 2004, E07004.
Vénot, O., Bénilan, Y., Fray, N., Gazeau, M.-.C., Lefèvre, F., Es-sebbar, E., Hébrard, E., Schwell, M., Bahrini, C., Montmessin, F., Lefèvre, M., Waldmann, I.P., VUV-absorption cross section of carbon dioxide from 150 to 800 K and applications to warm exoplanetary atmospheres. Astron Astrophys A34 (2018), 1–13.
Venot, O., Fray, N., Bénilan, Y., Gazeau, M.-.C., Hébrard, E., Larcher, G., Schwell, M., Dobrijevic, M., Selsis, F., VUV-absorption cross section of CO2 at high temperatures and impact on exoplanet atmospheres. BIO Web Conf, 2, 2014, 01002.
Yuan, C., Tebes-Stevens, C., Weber, E.J., A reaction library to predict direct photochemical transformation products of environmental organic contaminants in sunlit aquatic systems. Environmental Science & Technology., 2020, 10.1021/acs.est.0c00484.