2021
- Tian, Z., Zhao, H., Peter, K.T., Gonzalez, M., Wetzel, J., Wu, C., Hu, X., Prat, J., Murdock, E., Hettinger, R., Cortine, A.E., Ghosh Biswas, R., Kock, F., Soong, R., Jenne, A., Du, B., Hou, F., He, H., Lundeen R., Gilbreath, A., Sutton, R., Scholz, N.L., Davis, J.W., Dodd, M.C., Simpson, A., McIntyre, J.K., Kolodziej, E.P. A ubiquitous tire rubber-derived chemical induces acute mortality in coho salmon, Science, 2021, 371, 6525, 185-189.
- Soong, R., Jenne, A., Lysak, D.H., Ghosh Biswas, R., Adamo, A., Kim, K.S., Simpson, A.J. Titrate over the internet: An open-source remote-control titration unit for all students, Journal of Chemical Education, 2021.
- Wu, B., Majumdar, R.D., Lysak, D.H., Ghosh Biswas, R., Tabatabaei-Anaraki, M., Jenne, A., You, X., Soong, R., Lane, D., Helm, P.A., Codina, A., Decker, V., Simpson, M.J., Simpson, A.J. Towards real-time kinetic monitoring of wastewater treatment: A case study of sunlight and ozone treatment of unconcentrated wastewater using flow NMR, Chemical Engineering Journal, 2021, 405, 126696.
2020
- Bastawrous, M., Tabatabaei-Anaraki, M., Soong, R., Bermel, W., Gundy, M., Boenish, H., Heumann, H., Simpson, A.J. Inverse or direct detect experiments and probes: Which are the “best” for in-vivo NMR research of 13C enriched organisms? Analytica Chimica Acta, 2020, 1138, 168-180.
- Ning, P., Lane, D., Soong, R., Schmidig, D., Frei T., De Castro, P., Kovacevic, I., Graf, S., Wegner, S., Busse, F., Struppe, J., Fey, M., Stronks, H., Monette, M., Simpson, M.J., Simpson, A.J. Comprehensive multiphase NMR – A powerful tool to understand and monitor molecular processes during biofuel production, ACS Sustainable Chemistry & Engineering, 2020, 8, 47, 17551-17564.
- Moxley-Paquette, V., Lane, D., Soong, R., Ning, P., Bastawrous, M., Wu, B., Zamani Pedram, M., Aminul Haque Taluker, M., Ghafar-Zadeh, E., Zverev, D., Martin, R., Macpherson, B., Vargas, M., Schmidig, D., Graf, S., Frei, T., Al Adwan-Stojilkovic, D., De Castro, P., Busse, F., Bermel, W., Kuehn, T., Kuemmerle, R., Fey, M., Decker, F., Stronks, H., Sullan, R.M.A., Utz, M., Simpson, A. 5-axis CNC micromilling for rapid, cheap, and background-free NMR microcoils, Analytical Chemistry, 2020, 92, 23, 15454-15462.
- Olivelli, M.S., Fugariu, I., Torres Sanchez, R.M., Curutchet, G., Simpson, A.J., Simpson, M.J. Unraveling mechanisms behind biomass-clay interactions using comprehensive multiphase nuclear magnetic resonance (NMR) spectroscopy, ACS Earth and Space Science, 2020, 4, 11, 2061-2072.
- Ghosh Biswas, R., Fortier-McGill, B., Akhter, M., Soong, R., Ning, P., Bastawrous, M., Jenne, A., Schmidig, D., De Castro, P., Graf, S., Kuehn, T., Busse, F., Struppe, J., Fey, M., Heumann, H., Boenisch, H., Gundy, M., Simpson, M.J., Simpson, A.J. Ex vivo comprehensive multiphase NMR of whole organisms: A complementary tool to in vivo NMR, Analytica Chimica Acta: X, 2020, 6, 100051.
- Tabatabaei Anaraki, M., Shahmohamadloo, R.R., Siblet, P.K., MacPherson, K., Bhavsar, S.P., Simpson, A.J., Ortiz Almirall, X. Optimization of an MMPB lemieux oxidation method for the quantitative analysis of microcystins in fish tissue by LC-QTOF MS, Science of the Total Environment, 2020, 737, 140209.
- Soong, R., Jenne, A., Ghosh Biswas, R, Adamo, A., Simpson, A. Exploring the maker culture in chemistry: Making an affordable thermal imaging system for reaction visualization, Journal of Chemical Education, 2020, 97, 10, 3887-3891.
- Lane, D., Bermel, W., Ning, P., Jeong, T-Y., Martin, R., Soong, R., Wu, B., Tabatabaei-Anaraki, M., Heumann, H., Gundy, M,. Boenisch, H., Adamo, A., Arhonditsis, G., Simpson, A.J. Targeting the lowest concentration of a toxin that induces a detectable metabolic response in living organisms: Time-resolved in vivo 2D NMR during a concentration ramp, Analytical Chemistry, 2020, 92, 14, 9856-9865.
- Hems, R.F., Schnitzler, E.G., Bastawrous, M., Soong, R., Simpson, A.J., Abbatt, J.P.D. Aqueous photoreactions of wood smoke brown carbon, ACS Earth and Space Chemistry, 2020, 4, 7, 1149-1160.
- Tabatabaei Anaraki, M., Lysak, D.H., Soong, R., Simpson, M., Spraul, M., Bermel, W., Heumann, H., Gundy, M., Boenisch, H., Simpson, A.J. NMR assignment of the in vivo daphnia magna metabolome, Analyst, 2020, 145, 17, 5787-5800.
- Soong R., Liaghati Mobarhan Y., Tabatabaei M., Bastawrous M., Ghosh Biswas R., Simpson M., Simpson A.J. Flow-based in vivo NMR spectroscopy of small aquatic organisms. Magnetic Resonance in Chemistry, 2020, 58, 5, 411-426.
- Mobarhan Y.L., Soong R., Lane D., Simpson A.J. In vivo comprehensive multiphase NMR, Magnetic Resonance in Chemistry, 2020, 58, 5, 427-444.
- Yuan B., Lysak D.H., Soong R., Haddad A., Hisatsune A., Moser A., Golotvin S., Argyropoulos D., Simpson A.J., Muir D.C.G. Chlorines are not evenly substituted in chlorinated paraffins: A predicted NMR pattern matching framework for isomeric discrimination in complex contaminant mixtures, Environmental Science and Technology Letters, 2020, 7, 7, 496-503.
- Ahmadi S., Wu B., Soong R., Zhu S., Simpson A., Wilson D.J., Kraatz H.B. Exploring the interactions of iron and zinc with the microtubule binding repeats R1 and R4, Journal of Inorganic Biochemistry, 205, 110987.
- Soong R., Pautler B., Moser A., Jenne A., Lysak D.H., Adamo, A., Simpson A. CASE (computer-assisted structure elucidation) study for an undergraduate organic chemistry class, Journal of Chemical Education, 97, 3, 855-860.xf
- Shutenko, G.S., Kelleher, B., Simpson, A., Soong, R., Liaghati Mobarhan, Y., Schmidt, O. Evidence for substantial acetate presence in cutaneous earthworm mucus, Journal of Soils and Sediments, 2020, 20, 3627-3632.
- Wang J.J., Liu Y., Bowden R., Lajtha K., Simpson A.J., Huang W.L., Simpson M. Long-term nitrogen addition alters the composition of soil-derived dissolved organic matter, ACS Earth and Space Chemistry, 2020, 4, 2, 189-201.
- Wu B., Sufi A., Ghosh Biswas R., Histasune A., Moxley-Paquette V., Ning P., Soong R., Dicks A.P., Simpson A. Direct conversion of McDonald’s waste cooking oil into a biodegradable high resolution 3D printing resin, American Chemical Society, 2020, 8, 2, 1171-1177.
2019
- Lane D., Liaghati Mobarhan Y., Soong R., Ning P., Bermel W., Tabatabaei Anaraki M., Wu B., Heumann H., Gundy M., Boenisch H., Jeong T.Y., Kovacevic V., Simpson M., Simpson A.J. Understanding the fate of environmental chemicals inside living organisms: NMR-based 13C isotopic suppression selects only the molecule of interest within 13C-enriched organisms, Analytical Chemistry, 2019, 91, 23, 15000-15008.
- Zhan D., Luo W., Kraatz H.B., Fehse M., Li Y., Xiao Z., Brougham F., Simpson A., Wu B. Facile approach for synthesizing high-performance MnO/C electrodes from rice husk. ACS Omega, 2019, 4, 20, 18908-18917.
- Wu B., von der Ecken S., Swyer I., Li C., Jenne A., Vincent F., Schmidig D., Kuehn T., Beck A., Busse F., Stronks H., Soong R., Wheeler A., Simpson A.J. Rapid chemical monitoring by digital microfluidics-NMR: Proof of principle towards an automated synthetic discovery platform, Angewandte Chemie International Edition, 2019, 58, 43, 15372-15376.
- Kovacevic V., Simpson A.J., Simpson M. Metabolic profiling of Daphnia magna exposure to a mixture of hydrophobic organic contaminants in the presence of dissolved organic matter, Science of the Total Environment, 2019, 688, 1252-1262.
- Lane D., Soong R., Bermel W., Ning P., Dutta Majumdar R., Tabatabaei-Anaraki M., Meumann H., Gundy M., Bonisch H., Liaghati Mobarhan Y., Simpson M., Simpson A.J. Selective Amino Acid-Only in Vivo NMR: A Powerful Tool To Follow Stress Processes, ACS Omega, 2019, 4, 5, 9017-9028.
- Soong R., Agmata K., Doyle T., Jenne A., Adamo A., Simpson A.J. Rethinking a Timeless Titration Experimental Setup through Automation and Open-Source Robotic Technology: Making Titration Accessible for Students of All Abilities, Journal of Chemical Education, 2019, 96, 7, 1497-1501.
- Dani V., Lankadurai B., Nagato E., Simpson A.J, Simpson M. Comparison of metabolomic responses of earthworms to sub-lethal imidacloprid exposure in contact and soil tests, Environmental Science and Pollution Research, 2019, 26, 18, 18846-18855.
- Jenne A., Roong R., Bermel W., Sharma N., Masi A., Tabatabaei-Anaraki M., Simpson A.J. Focusing on “‘the important” through targeted NMR experiments: An example of selective 13C-12C bond detection in complex mixtures, Faraday Discussions, 2019, 218, 372-394.
- Ahmadi S., Zhu S., Charma R., Wu B., Soong R., Dutta Majumdar R., Wilson D., Simpson A.J., Kraatz H-B. Aggregation of Microtubule Binding Repeats of Tau Protein is Promoted by Cu2+, ACS Omega, 2019, 4, 3, 5356-5366.
- Wagner N., Helm P., Simpson A., Simpson M. Metabolomic responses to pre-chlorinated and final effluent wastewater with the addition of a sub-lethal persistent contaminant in Daphnia magna, Environmental Science and Pollution Research, 2019, 26, 9, 9014-9026.
- Tabatabaei-Anaraki M., Bermel W., Dutta Majumdar R., Soong R., Simpson M., Monnette M., Simpson A.J. 1D “Spikelet” Projections from Heteronuclear 2D NMR Data—Permitting 1D Chemometrics While Preserving 2D Dispersion, Metabolites, 2019, 9, 1, 16.
- Tabatabaei-Anaraki M., Lane D., Bastawrous M., Jenne A., Simpson A.J. Metabolic profiling using in vivo high field flow NMR, NMR-based Metabolomics: Methods and Protocols, Springer, 2019, 395-409.
- Swyer I., von der Ecken S., Wu B., Jenne A., Soong R., Vincent F., Schmidig D., Frei T., Busse F., Stronks H.J., Simpson A.J., Wheeler A.R. Digital microfluidics and nuclear magnetic resonance spectroscopy for in situ diffusion measurements and reaction monitoring, Lab on a Chip, 2019.
- Kovacevic V., Simpson A.J., Simpson, M.J. The concentration of dissolved organic matter impacts the metabolic response in Daphnia magna exposed to 17α-ethinylestradiol and perfluorooctane sulfonate, Ecotoxicology and environmental safety, 2019, 170, 468-478.
- Lane D., Skinner T.E., Gershenzon N.I., Bermel W., Soong R., Majumdar R.D., Mobarhan Y.L., Schmidt S., Heumann H., Monette M., Simpson M.J., Simpson A.J. Assessing the potential of quantitative 2D HSQC NMR in 13C enriched living organisms, Journal of Biomolecular NMR, 2019, 1-12.
2018
- Mobarhan Y.L., Soong R,. Bermel W., Simpson M.J., Struppe J., Heumann H., Schmidt S., Boenisch H., Lane D., Simpson A.J. In vivo ultraslow MAS 2H/13C NMR emphasizes metabolites in dynamic flux, ACS Omega, 2018, 3(12), 17023-17035.
- Hassan Q., Majumdar R.D., Wu B., Lane D., Tabatabaei-Anaraki M., Soong R., Simpson M.J., Simpson A.J. Improvements in lipid suppression for 1H NMR-based metabolomics: Applications to solution-state and HR-MAS NMR-natural and in vivo samples, Magnetic Resonance in Chemistry, 2018.
- Soong R., Agmata K., Doyle T., Jenne A., Adamo T., Simpson A.J. Combining the maker movement with accessibility needs in an undergraduate laboratory: A cost-effective text-to-speech multipurpose, universal chemistry sensor hub (MUCSH) for students with disabilities, Journal of Chemical Education, 2018, 95(12), 2268-2272.
- Kovacevic V., Simpson A.J., Simpson, M.J. Evaluation of Daphnia magna metabolic responses to organic contaminant exposure with and without dissolved organic matter using 1H nuclear magnetic resonance (NMR)-based metabolomics, Ecotoxicology and Environmental Safety, 2018, 164, 189-200.
- Ning P., Soong R., Bermel W., Lane D., Simpson M.J., Simpson AJ. 13C quantification in heterogeneous multiphase natural samples by CMP-NMR using stepped decoupling, Bioanalytical Chemistry, 2018, 410(27), 7055-7065.
- Tabatabaei-Anaraki M., Simpson M.J., Simpson A.J. Reducing impacts of individual organism variability in metabolomics via time trajectory in vivo NMR, Magnetic Resonance in Chemistry, 2018, 56(11), 1117-1123.
- Tabatabaei Anaraki M., Dutta Majumdar M., Wagner N., Soong R., Reiner E., Bhavsar S., Ortiz Almirall X., Lane D., Simpson M.J., Heumann H., Schmidt S., Simpson A.J. Development and application of a low volume flow system for solution-state in vivo NMR, Analytical Chemistry, 2018, 90(13), 7912-7921.
- Simpson M.J. Simpson A.J., Kingery W.L. Nuclear magnetic resonance analysis of soil organic matter. Submitted to Methods of Analysis: Soil Organic Matter, SSSA, 2018, In Press. Invited contribution.
- Bastwarous M., Jenne A., Tabatabaei-Anraki M and Simpson A.J. In-vivo NMR spectroscopy: A powerful and complimentary tool for understanding environmental toxicity. Metabolites, 2018, 8(2), 35. Invited contribution.
- Wagner, N.D., Simpson A.J., and Simpson M.J. Sub-lethal metabolic responses to contaminant mixture toxicity in Daphnia magna. Environmental Toxicology & Chemistry, 2018, In Press.
- Wang J., Lafrenière M., Lamoureux S., Simpson A.J., Gélinas Y, Simpson M.J. Differences in riverine and pond water dissolved organic matter composition and sources in Canadian High Arctic watersheds affected by active layer detachments. Environmental Science and Technology, 2018, 52(3), 1062–1071.
- Wang S., Ye J., Soong R., Wu B., Yu L., Simpson A.J., Chan AWH. Relationship between chemical composition and oxidative potential of secondary organic aerosol from polycyclic aromatic hydrocarbons. Atmospheric Chemistry and Physics, 2018, 18(6), 3987-4003.
- Boyer A., Ning P., Killey D., Klukas M., Rowan D., Simpson A., Passeport E. Strontium adsorption and desorption in wetlands: Role of organic matter functional groups and environmental implications. Water Research, 2018, 133, 27-36.
- Dani V.D., Simpson A.J., Simpson M.J. Analysis of earthworm sub-lethal toxic responses to atrazine exposure using 1H nuclear magnetic resonance-based metabolomics. Environmental Toxicology and Chemistry, 2018, 37(2), 473-480.
- Mitchell P. J, Simpson A.J., Soong R., Simpson M.J. Nuclear magnetic resonance analysis of changes in dissolved organic matter composition with successive layering on clay mineral surfaces. Soil Systems, 2018, 2(1), 8-16.
- Kovacevic, V., Simpson, A.J., and Simpson, M.J. Investigation of Daphnia magna sub-lethal exposure to organophosphate esters in the presence of dissolved organic matter using 1H NMR-based metabolomics. Metabolites, 2018, 8, 34-50. Invited contribution.
2017
- Simpson A.J., Simpson M.J., Soong R. Environmental nuclear magnetic resonance spectroscopy: An overview and a primer. Analytical chemistry, 2017, 90(1), 628-639. Invited Feature.
- Arakawa N., Aluwihare L., Simpson A.J., Soong R., Stephens B., Lane-Coplen D. Carotenoids are the likely precursor of a significant fraction marine dissolved organic matter. Science Advances (New Open Access Journal from Science) 2017, 3(9), e1602976.
- Fugariu I., Soong R., Lane D., Fey M., Maas W., Vincent F., Beck A., Schmidig D., Treanor B., Simpson A.J. Towards single egg toxicity screening using microcoil NMR. Analyst, 2017, 142(24), 4812-4824.
- Fortier-McGill B., Lam L. Soong R., Liaghati Mobarhana Y., Sutrisno A., de Visser R., Simpson M.J., Wheeler H.L., Campbell M., Gorissen A., Simpson A. J. Comprehensive multiphase (CMP) NMR monitoring of the structural and molecular flux within a growing seed. Journal of Agricultural and Food Chemistry, 2017, 65(32), 6779-6788.
- Fugariu I., Bermel W., Lane D., Soong R., Simpson A.J. In-phase ultra high-resolution in-vivo NMR. Angewandte Chemie International Edition. 2017, 56, 6324-6328. Impact Factor 11.7.
- Liaghati Mobarhan Y., Struppe J., Fortier-McGill B., Simpson A.J. Effective combined water and sideband suppression for low-speed tissue and in vivo MAS NMR. Analytical and Bioanalytical Chemistry, 2017, 409(21), 5043-5055.
- Kelleher B.P., Flanagan P.V., Hart K.M., Simpson A.J., Oppenheimer S.F., Murphy B.T., O’Reilly S.S, Jordan S.F., Grey A., Allen C.C.R. Large perturbations in CO2 flux and subsequent chemosynthesis are induced in agricultural soil by the addition of elemental sulfur. Scientific Reports, 2017, 7(4732), 1-11.
- Dutta Majumdar R., Bliumkin L., Lane D., Soong R., Simpson M.J., Simpson A.J. Analysis of DOM phototransformation using a looped NMR system integrated with a sunlight simulator. Water Research, 2017, 120, 64-67.
- Kariuki M.N., Nagato E.G., Lankadurai B.P., Simpson A.J., Simpson M.J. Analysis of sub-lethal toxicity of perfluorooctane sulfonate (PFOS) to Daphnia magna using 1H nuclear magnetic resonance-based metabolomics. Metabolites, 2017, 7(2), 15, 1-13.
- Silva L.M.A., Alves Filho E.G., Simpson A.J., Monteiro M.R., Cabral E., Ifa D., Venâncio T. DESI-MS imaging and NMR spectroscopy to investigate the influence of biodiesel in the structure of commercial rubbers. Talanta, 2017, 173, 22-27.
- Wagner N.D., Simpson A.J., Simpson M.J. Metabolomic responses to sublethal contaminant exposure in neonate and adult Daphnia magna. Environmental Toxicology and Chemistry, 2017, 63(4), 938-949.
- Dutta Majumdar R., Akhter M., Fortier-McGill B., Soong R., Liaghati-Mobarhan Y., Spraul M., Schmidt S., Heumann H. Simpson A.J. In vivo solution-state NMR-based environmental metabolomics. eMagRes (formally Encyclopedia of NMR), 2017, 6, 133–148.
- Soong R., Botana A., Wang J., Farooq H., Courtier‑Murias D., Simpson A.J. Water-mediated NOE: A promising tool for interrogating interfacial clay–xenobiotic interactions. Chemical and Biological Technologies in Agriculture, 2017, 4, 3-15.
- Wang J., Pisania O., Lisa L., Lun O., Bowden R, Lajtha K., Simpson A.J., Simpson M.J. Long-term litter manipulation alters soil organic matter turnover in a temperate deciduous forest. Science of The Total Environment, 2017, 607, 865-875.
- Bliumkin L., Majumdar R. D., Soong R., Adamo A., Abbatt J.P.D., Zhao R., Reiner E., Simpson A.J. Development of an in-situ NMR photoreactor to study environmental photochemistry. Environmental Science and Technology, 2017, 50(7), 5506-5516.
- Simpson M.J., Simpson A.J., Kingery W.L. Solid-state 13C nuclear magnetic resonance (NMR) analysis of soil organic matter, 2017, (Reference Module in Earth Systems and Environmental Sciences). Invited contribution.
- Simpson M.J., Simpson A.J. NMR of soil organic matter, 2017, (Encyclopedia of Spectroscopy and Spectrometry, 3rd edition), 170-174. Invited contribution.
2016
- Mitchell P.J, Simpson A.J, Soong R., Schurman J.S, Thomas S.C., Simpson M.J. Biochar amendment and phosphorus fertilization altered forest soil microbial community and native soil organic matter molecular composition. Biogeochemistry, 2016, 130(3), 227-245.
- Liaghati Mobarhan Y., Fortier-McGill B., Soong R., Maas W.E., Fey M., Monette M., Stronks H.J., Schmidt S., Heumann H., Norwood W., Simpson A.J. Comprehensive multiphase NMR applied to a living organism. Chemical Science, 2016, 7, 4856-4866. Impact Factor 9.2, First study of all bonds in a living organism.
- Masoom H., Courtier-Murias D., Farooq H., Soong R., Kelleher B.P., Zhang C., Maas W.E., Fey M., Hutchins H., Krishnamurthy S., Kumar R., Monette M., Stronks H. J., Simpson M. J., Simpson A.J. Soil organic matter: Unravelling the most complex biomaterial on Earth. Environmental Science and Technology, 2016, 50(4), 1670–1680.
- Masoom H., Courtier-Murias D., Farooq H., Soong R., Maas W.E., Fey M., Kumar R., Monette M., Stronks H. J., Simpson M. J., Simpson A.J. From spill to sequestration: The molecular journey of contamination via comprehensive multiphase NMR. Environmental Science and Technology, 2016, 49(24), 13983-13991.
- Swyer I., Soong R., Dryden M.D.M., Fey M., Maas W.E., Simpson A., Wheeler A.R. Interfacing digital microfluidics with high-field nuclear magnetic resonance spectroscopy. Lab on a Chip, 2016, 22(16), 4424-4435.
- Mitchell P. M., Simpson A. J., Soong R., Simpson M.J. Biochar amendment altered the molecular-level composition of native soil organic matter in a temperate forest soil. Environmental Chemistry, 2016, 13(5), 854-866.
- Mylotte R., Sutrisno A., Farooq H., Masoom H., Soong R., Hayes MHB., Simpson AJ. Insights into the composition of recalcitrant organic matter from estuarine sediments using NMR spectroscopy. Organic Geochemistry, 2016, 98, 155-165.
- Kovacevic V., Simpson A.J., Simpson M.J. 1H NMR-based metabolomics of Daphnia magna responses after sub-lethal exposure to triclosan, carbamazepine and ibuprofen. Comparative Biochemistry and Physiology Part D: Genomics and Proteomics, 2016, 10, 199-210. Invited contribution.
- Pisani O., Lin L. H., Lun O. Y., Lajtha K., Nadelhoffer K.J., Simpson A.J., Simpson M.J. Long-term doubling of litter inputs accelerates soil organic matter degradation and reduces soil carbon stocks. Biogeochemistry, 2016, 127, 1-14.
- Akhter M., Dutta Majumdar R., Fortier-McGill B., Soong R., Liaghati Mobarhan Y., Simpson M.J., Arhonditsis G., Schmidt S., Heumann H., Simpson A.J. Identification of aquatically available carbon from algae through solution-state NMR of whole 13C-labelled cells. Analytical and Bioanalytical Chemistry, 2016, 408(16), 4357-4370.
- Nagato E.G., Simpson A.J., Simpson M.J. Metabolomics reveals energetic impairments in Daphnia magna exposed to diazinon, malathion and bisphenol-A. Aquatic Toxicology, 2016, 170, 175-186.
- Perhar G., Kelly N.E., Ni F.J., Simpson M.J., Simpson A.J., Arhonditsis, G.B. Using Daphnia physiology to drive food web dynamics: A theoretical revisit of Lotka-Volterra models. Ecological Informatics, 2016, 35, 29-42.
- Santos A.C., Bliumkin L., Masoom H., Soong R., Barison A., Simpson A.J. Spectral background from commercially available D2O: An important consideration for trace analysis using cryoprobes. Magnetic Resonance in Chemistry, 2016, 54(5), 377-381.
- Silva L.M.A., Elenilson Filho G.A., Simpson A.J., Monteiro M.R., Venâncio T. Comprehensive multiphase NMR spectroscopy: A new analytical method to study the effect of biodiesel blends on the structure of commercial rubbers. Fuel, 2016, 166, 436-445.
- Masoom H., Adamo A., Simpson A.J. From the environment to the NMR: Water suppression for whole samples in their native state. Environmental Chemistry, 2016, 13(4), 767-775.
- Longstaffe J.G., Courtier-Murias D., Simpson A.J. A nuclear magnetic resonance study of the dynamics of organofluorine interactions with a dissolved humic acid. Chemosphere, 2016, 145, 307-313.
2015
- Simpson A. NMR Spectroscopy in Environmental Research, Magnetic Resonance in Chemistry– Editor of Special Issue (Invited) including 20+ papers all aspects of environmental research. 2015. (I am the sole editor of the issue, this is to my knowledge the first time an NMR-based journal has dedicated a special issue to environmental issues).
- Simpson A. Environmental NMR. Magnetic Resonance in Chemistry, 2015 53(9), 633-634.
- Perruchoud L. H., Jones M. D., Sutrisno A., Zamble D. B., Simpson A. J., Zhang X. Ratiometric NMR pH sensing strategy based on slow-proton-exchange (SPE) mechanism. Chemical Science, 2015, 6, 6305-6311. Impact Factor 9.2.
- Goldberg S.J., Ball G.I., Allen B.C., Schladow S.G., Simpson A.J., Masoom H., Soong R., Graven H.D., Aluwihare L.I. Refractory dissolved organic nitrogen accumulation in high-elevation lakes. Nature Communications, 2015, 6, 1-9. Impact Factor 11.5.
- Lankadurai B.P., Nagato E., Simpson A.J., Simpson M.J. Analysis of Eisenia fetida earthworm responses to sub-lethal C60 nanoparticle exposure using 1H-NMR based metabolomics. Ecotoxicology and Environmental Safety, 2015, 120, 48-58.
- Marshall M.H.M., McKelvie J.R., Simpson A.J., Simpson M.J. Characterization of natural organic matter in bentonite clays for potential use in deep geological repositories for used nuclear fuel. Applied Geochemistry, 2015, 54, 43-53.
- Mitchell P.J., Simpson A.J., Soong R., Simpson M.J. Shifts in microbial community and water-extractable organic matter composition with biochar amendment in a temperate forest soil. Soil Biology and Biochemistry, 2015, 81, 244-254.
- Simpson A.J., Liaghati Y., Fortier-McGill B., Soong R., Akhter M. In-vivo NMR – A potentially powerful tool for Environmental Research. Magnetic Resonance in Chemistry, 2015, 53, 686–690.
- Soong R., Nagoto E., Sutrisno A., Fortier-McGill B., Akhter M.A., Simpson, A.J. In vivo NMR spectroscopy- Towards real time monitoring of environmental stress. Magnetic Resonance in Chemistry, 2015, 53, 774–779.
- Pisani O., Frey S.D., Simpson A.J., Simpson M.J. Soil warming and nitrogen deposition alter soil organic matter composition at the molecular-level. Biogeochemistry, 2015, 123, 391–409.
- Wagner N.D., Lankadurai B.P., Simpson M.J., Simpson A.J., Frost, P.C. Metabolomic differentiation of nutritional stress in an aquatic invertebrate. Physiological and Biochemical Zoology, 2015, 88(1), 43-52.
- Nagato E.G., Lankadurai B.P., Soong R., Simpson A.J., Simpson M.J. Development of an NMR microprobe procedure for high-throughput environmental metabolomics of Daphnia magna. Magnetic Resonance in Chemistry, 2015, 53, 745-753.
- Alves Filho E.G., Sartori L., Silva L.M.A., Silva B.F., Fadini P.S., Soong R., Simpson A.J., Ferreira A.G. Non-targeted analyses of organic compounds in urban wastewater. Magnetic Resonance in Chemistry, 2015, 53, 704-710.
- Fugariu I., Fortier-McGill B., Soong R., Sutrisno A., Simpson, A.J. Doubling sensitivity in solids NMR: A simple and economical procedure for compressing samples. Magnetic Resonance in Chemistry, 2015, 53(9), 769-773.
- Wheeler H.L., Soong R., Courtier-Murias D., Botana A., Fortier-McGill B., Maas W.E., Fey M., Hutchins H., Krishnamurthy S., Kumar R., Monette M., Stronks H.J., Campbell M.M., Simpson, A.J. Comprehensive multiphase NMR: A promising technology to study plants in their native state. Magnetic Resonance in Chemistry, 2015, 53(9), 735-744.
- Farooq H., Courtier-Murias D., Simpson M.J., Maas, W.E., Fey M., Andrew B., Struppe J., Hutchins H., Krishnamurthy S., Kumar R., Monette M., Stronks H.J., Simpson A.J. Characterization of oil contaminated soils by comprehensive multiphase NMR. Environmental Chemistry, 2015, 12(2), 227-235.
- Simpson A.J., Mitchell P.J., Masoom H., Liaghati Y., Adamo A., Dicks A.P. An oil spill in a tube: An accessible approach for teaching environmental NMR spectroscopy. Journal of Chemical Education, 2015, 92, 693-697.
2014
- Pisani O., Hills K.M., Courtier-Murias D., Conant R., Haddix M., Paul E.A., Simpson A.J., Arhonditsis G.B., Simpson M.J. Accumulation of aliphatic compounds in soil with increasing mean annual temperature. Organic Geochemistry, 2014, 76, 118-127.
- O’Reilly S., Szpak M.T., Flanagana P.V., Monteys X., Murphy B.T., Jordana S.F., Allen C.R., Simpson A.J., Mulligana S.M., Sandrona S., Kelleher B.P. Biomarkers reveal the effects of hydrography on the sources and fate of marine and terrestrial organic matter in the western Irish Sea. Estuarine, Coastal and Shelf Science, 2014, 136, 157-171.
- Cottrell B.A., Gonsior M., Timko S. A., Simpson A.J., Wytze van der Veer, Cooper W.J. Photochemistry of marine and fresh waters: A role for copper-dissolved organic matter ligands. Marine Chem, 2014, 162, 77-88.
- Genest S.C., Simpson M.J., Simpson A.J., Soong R., McNally D.J. Analysis of soil organic matter at the solid-water interface by nuclear magnetic resonance spectroscopy. Environmental Chemistry, 2014, 11(4), 472-482.
- Courtier-Murias D., Farooq H., Longstaffe J.G., Hart K.M., Kelleher B.P., Simpson M.J., Simpson A.J. Cross polarization – single pulse/magic angle spinning (CPSP/MAS): A robust technique for routine soil analysis by solid-state NMR. Geoderma, 2014, 1, 405-414.
- Lam L., Soong R., Sutrisno A., de Visser R., Simpson M.J., Wheeler H.L., Campbell M., Maas W.E., Fey M., Gorissen A., Hutchins H., Andrew B., Struppe J., Krishnamurthy S., Kumar R., Monette M., Stronks H.J., Hume A., Simpson A.J. Comprehensive multiphase NMR spectroscopy of intact 13C-labeled seeds. Journal of Agricultural Food Chemistry, 2014, 62, 107−115. First analysis of all components in seeds in their native state by NMR in a plant/seed.
- NMR Spectroscopy: A Versatile Tool for Environmental Research, 2014, edited by Simpson M. and Simpson A. Wiley, 467 pages. Simpson and A. Simpson made equal contributions to this book.
- Simpson A.J., Courtier-Murias D., Farooq H., Masoom H., Botana A., Soong R., Longstaffe J.G., Lam L., Sutrisno A., Farooq H., Simpson M.J., Maas W.E., Fey M., Andrew B., Struppe J., Hutchins H., Krishnamurthy S., Kumar R., Monette, M., Stronks H.J., Hume A. Environmental Comprehensive Multi-Phase NMR, 2014, (NMR Spectroscopy: A Versatile Tool for Environmental Research), 103-121.
- Mitchell P.J., Simpson A.J., Simpson. M.J. Dissolved Organic Matter, 2014 (NMR Spectroscopy: A Versatile Tool for Environmental Research), 177-193.
- Sutrisno A., Simpson A.J. Metals in the Environment, 2014, (NMR Spectroscopy: A Versatile Tool for Environmental Research) 305-319.
2013
- Farooq H., Courtier-Murias D., Soong R., Bermel W., Kingery W.M., Simpson A.J. HR-MAS NMR spectroscopy: A practical guide for natural samples. Current Organic Chemistry, 2013, 17(24), 3013-3031.
- Lankadurai B.P., Furdui V.I., Reiner E.J., Simpson A.J., Simpson M.J. 1H NMR-based metabolomic analysis of sub-lethal perfluorooctane sulfonate exposure to the earthworm, Eisenia fetida, in soil. Metabolites, 2013, 3, 718-740.
- Cottrell B.A., Gonsior M., Isabelle L.M., Luo W., Perraud V., McIntire T.M., Pankow J.F., Schmitt-Kopplin P., Cooper W.J., Simpson A.J. A regional study of the seasonal variation in the molecular composition of rainwater. Atmospheric Environment, 2013, 77, 588-597.
- Pisani O., Hills K.M., Courtier-Murias D., Simpson A.J., Mellor N.J., Paul E.A., Morris S.J., Simpson M.J. Molecular-level analysis of long-term vegetative shifts and relationships to soil organic matter composition. Organic Geochemistry, 2013, 62, 7-16.
- Whitfield Aslund M., Stephenson G., Simpson A.J., Simpson M.J. Comparison of earthworm responses to petroleum hydrocarbon exposure in aged field contaminated soil using traditional ecotoxicity endpoints and 1H NMR-based metabolomics. Environmental Pollution, 2013, 182, 263-268.
- Cottrell B.A., Timko S.A., Devera L., Robinson A.K., Gonsior M., Vizenor A.E., Simpson A.J., Cooper W.J. Photochemistry of excited-state species in natural waters: A role for re-dissolved particulate organic matter. Water Research, 2013, 47(14), 5189-5199.
- Mitchell P.J., Simpson A.J., Soong R., Oren A., Chefetz B., Simpson M.J. Solution-state NMR investigation of dissolved organic matter sorptive fractionation by mineral soils. Environmental Chemistry, 2013, 10(4), 333-340. Selected by Editorial Board for the 2013 Highlights Issue.
- Nagato E.G., D’eon J.C, Lankadurai B.P., Poirier D.G., Reiner E.J., Simpson A.J., Simpson M.J. 1H NMR-based metabolomics investigation of daphnia magna responses to sub-lethal exposure to arsenic, copper and lithium. Chemosphere, 2013, 93(2), 331-337.
- Pautler B.G., Sanborn P.T., Simpson A.J., Simpson M.J. Molecular characterization of organic matter in Canadian arctic paleosols for paleoecological applications. Organic Geochemistry, 2013, 63, 122-138.
- Zhao R., Lee A.K.Y., Soong R., Simpson A.J., Abbatt, J.P.D. Formation of aqueous-phase α-hydroxyhydroperoxides (α-HHP): Potential atmospheric impacts. Atmospheric Chemistry and Physics, 2013, 13, 5857-5872.
- Hart K., Kulakova A., Allen C., Simpson A., Oppenheimer S., Masoom H., Courtier-Murias D., Soong R., Kulakov L., Murphy B., Kelleher B. Tracking the fate of microbially sequestered carbon dioxide in soil organic matter. Environmental Science & Technology, 2013, 47(10), 5128-5137.
- Farooq H., Courtier-Murias D., Soong R., Masoom H., Maas W., Fey M., Kumar R., Monette M., Stronks H., Simpson M.J., Simpson A.J. Rapid parameter optimization of low signal-to-noise samples in NMR spectroscopy using rapid CPMG pulsing during acquisition: Application to recycle delays. Magnetic Resonance in Chemistry, 2013, 51, 129-135.
- Courtier-Murias D., Simpson A.J., Marzadori C., Baldoni B., Ciavatta C., Fernández J.M., López-de-Sá E.G., Plaza C. Unraveling the long-term stabilization mechanisms of organic materials in soils by physical fractionation and NMR spectroscopy. Agriculture, Ecosystems & Environment, 2013, 171, 9-18.
- Pautler B.G., Dubnick A., Sharp M.J., Simpson A.J., Simpson M.J. Comparison of cryoconite organic matter composition from Arctic and Antarctic glaciers at the molecular-level. Geochimica et Cosmochimica Acta, 2013, 104, 1-18.
- Cottrell B.A., Cheng W.R., Lam B., Cooper W.J., Simpson A.J. An enhanced capillary electrophoresis method for characterizing natural organic matter. The Analyst, 2013, 138, 1174-1179.
- Masoom H., Courtier-Murias D., Farooq H., Soong R., Simpson M.J., Maas W., Kumar R., Monette M., Stronks H., Simpson A.J. Rapid estimation of nuclear magnetic resonance experiment time in low-concentration environmental samples. Environmental Toxicology and Chemistry, 2013, 32(1), 129-136.
- McKelvie J.R., Åslund M.W., Celejewski M.A., Simpson A.J., Simpson M.J. Reduction in the earthworm metabolomic response after phenanthrene exposure in soils with high soil organic carbon content. Environmental Pollution, 2013, 175, 75-81.
- Plaza C., Courtier-Murias D., Fernández J.M., Polo A. Simpson A.J. Physical, chemical, and biochemical mechanisms of soil organic matter stabilization under conservation tillage systems: A central role for microbes and microbial by-products in C sequestration. Soil Biology and Biochemistry, 2013, 57, 124-134.
- Lankadurai B.P., Wolfe D.M., Whitfield Åslund M.L., Simpson A.J., Simpson M.J. 1H NMR-based metabolomic analysis of polar and non-polar earthworm metabolites after sub-lethal exposure to phenanthrene. Metabolomics, 2013, 9, 44-56.
- Hart K.M., Oppenheimer S.F., Moran B.W., Allen C.C.R., Kouloumbos V., Simpson A.J., Kulakov L.A., Barron L., Kelleher B.P. CO2 uptake by a soil microcosm. Soil Biology and Biochemistry, 2013, 57, 615-624.
- Yuk J., Simpson M.J., Simpson A.J. 1-D and 2-D NMR-based metabolomics of earthworms exposed to endosulfan and endosulfan sulfate in soil. Environmental Pollution, 2013, 175, 35-44.
- Simpson A.J., Courtier-Murias D., Longstaffe J.G., Masoom H., Soong R., Lam L., Sutrisno A., Farooq H., Simpson M.J., Maas W.E., Werner E., Fey M., Andrew B., Struppe J., Hutchins H., Krishnamurthy S., Kumar R., Monette M., Stronks H. Environmental comprehensive multiphase NMR. eMagRes, 2013, 2(3), 103-121.
- Mitchell P.J., Simpson A.J., Simpson M.J. Dissolved organic matter. eMagRes, 2013, 2(4), 177-193.
- Sutrisno A., Simpson A.J. Metals in the environment. eMagRes, 2013, 2(4), 305-319.
- Clemente J.S., Simpson M.J., Simpson A.J., Yanni S.F., Whalen J.K. Comparison of soil organic matter composition after incubation with maize leaves, roots, and stems. Geoderma, 2013, 192, 86-96.
- Longstaffe G.J., Courtier-Murias D., Simpson A.J. The pH-dependence of organofluorine binding domain preference in dissolved humic acid. Chemosphere, 2013, 90, 270-275.
2012
- Farooq H., Soong R., Courtier-Murias D., Anklin C., Simpson A. J. Tailoring 1H spin dynamics in small molecules via supercooled water: A promising approach for metabolite validation and identification. Analytical Chemistry, 2012, 15, 6759-6766. I am the corresponding/senior author. Permits the spectroscopic in-situ separation of biological mixtures by manipulating their magnetic moments in supercool water.
- Simpson A.J., Simpson M.J., Soong R. Nuclear magnetic resonance spectroscopy and its key role in environmental research. Environmental Science and Technology, 2012, 46(21), 11488-11496. Invited Feature.
- Longstaffe J.G., Courtier-Murias D., Soong R., Simpson M.J., Maas W.E., Fey M., Hutchins H., Krishnamurthy S., Struppe J., Mehran A., Kumar R., Monette M., Stronks H.J., Simpson A.J. In-situ molecular-level elucidation of organofluorine binding sites in a whole peat soil. Environmental Science and Technology, 2012, 46, 10508-10513. First time binding sites of contaminants have been identified in an unaltered whole soil at the molecular-level.
- Yuk J., Simpson M.J, Simpson A.J. Coelomic fluid: A complimentary biological medium to assess sub-lethal endosulfan exposure using 1H NMR-based earthworm metabolomics. Ecotoxicology, 2012, 21(5), 1301-1313.
- Lankadurai B.P., Simpson A.J., Simpson M.J. 1H NMR metabolomics of Eisenia fetida responses after sub-lethal exposure to perfluorooctanoic acid and perfluorooctane sulfonate. Environmental Chemistry, 2012, 9, 502-511. I am a co-author.
- Whitfield Åslund M.L., Simpson M.J., Simpson A.J. Zeeb B.A., Rutter A. Earthworm metabolomic responses after exposure to aged PCB contaminated soils. Ecotoxicology, 2012, 21, 1947-1956.
- Simpson M.J., Simpson A.J. The chemical ecology of soil organic matter molecular constituents. Journal of Chemical Ecology, 2012, 38(6), 768-784.
- Pautler B.G., Woods G.C., Dubnick A., Simpson A.J., Sharp M.J., Fitzsimons S.J., Simpson M.J. Molecular characterization of dissolved organic matter in glacial ice: Coupling natural abundance 1H NMR and fluorescence spectroscopy. Environmental Science and Technology, 2012, 46(7), 3753-3761.
- Woods G.C., Simpson M.J., Simpson A.J. Oxidized sterols as a significant component of dissolved organic matter: Evidence from 2D HPLC in combination with 2D and 3D NMR spectroscopy. Water Research, 2012, 46, 3398-3408.
- Courtier-Murias D., Farooq H., Masoom H., Botana A., Soong R., Longstaffe J.G., Simpson M.J., Maas W.E., Fey M., Andrew B., Struppe J., Hutchins H., Krishnamurthy S., Kumar R., Monette M., Stronks H.J., Hume A., Simpson A.J. Comprehensive multiphase NMR spectroscopy: Basic experimental approaches to differentiate phases in heterogeneous samples. Journal of Magnetic Resonance, 2012, 217, 61-76. Became the 2nd most downloaded paper of 2012 in the journal.
- Clemente J.S., Gregorich E.G., Simpson A.J., Kumar R., Courtier-Murias D., Simpson M.J. Comparison of nuclear magnetic resonance methods for the analysis of organic matter composition from soil density and particle fractions. Environmental Chemistry, 2012, 9(1), 97-107. Selected by Editorial Board for the 2012 Highlights Issue.
- Whitfield Åslund M.L., McShane H., Simpson M.J., Simpson A.J., Whalen J.K., Hendershot W.H., Sunahara G.I. Earthworm sublethal responses to titanium dioxide nanomaterial in soil detected by 1H NMR metabolomics. Environmental Science and Technology, 2012, 46, 1111-1118.
- Szpak M.T., Monteys X., O’Reilly S., Simpson A.J., Garcia X., Evans R.L., Allen C.C.R., McNally D.J., Courtier-Murias D., Kelleher B.P. Geophysical and geochemical survey of a large marine pockmark on the Malin Shelf, Ireland. Geochemistry, Geophysics, Geosystems (G3), 2012, 13(1), 1011-1014.
2011
- McKelvie J.R, Wolfe D., Celejewski M., Alaee M., Simpson A.J., Simpson M.J. Metabolic responses of Eisenia fetida after sub-lethal exposure to organic contaminants with different toxic modes of action. Environmental Pollution, 2011, 159, 12, 3620-3626.
- Simpson A.J., McNally D., Simpson M.J. NMR spectroscopy in environmental science: From molecular-level interactions to global processes. Progress in Nuclear Magnetic Resonance Spectroscopy, 2011, 58, 97-175. Invited contribution. Progress in Magnetic Resonance in the top journal in NMR/MRI (all fields). This article became the most downloaded paper in the journal and remained the most downloaded article through (2010-2012) and was second most downloaded in 2013. For 2011 Elsevier informed me it was the most downloaded article in spectroscopy in general across all journals.
- Woods G.C., Simpson M.J., Koerner P.J., Napoli A., Simpson A.J. HILIC-NMR: Towards the identification of individual molecular components in dissolved organic matter. Environmental Science & Technology, 2011, 45(9), 3880-3886. Picked up by Chemical and Engineering News (Premiere ACS Magazine) as a profile story.
- Woods G.C., Simpson M.J., Pautler B.G., Lamoureux S.F., Lafrenièreb M.J., Simpson A.J. Evidence for the enhanced lability of dissolved organic matter following permafrost slope disturbance in the Canadian high arctic. Geochimica et Cosmochimica Acta, 2011, 75(22), 7226-7241. I am the corresponding/senior author.
- Giri J., Diallo M.S., Simpson A.J., Liu Y., Goddard W.A. III, Kumar R., Woods G. Interactions of poly(amidoamine) dendrimers with human serum albumin: Binding constants and mechanisms. ACS Nano, 2011, 5(5), 3456-3468. Impact Factor 11.7.
- Clemente J.S., Simpson A.J., Simpson M.J. Association of specific organic matter compounds in size fractions of soils under different environmental controls. Organic Geochemistry, 2011, 42, 1169-1180.
- Lankadurai B.P., Wolfe D.M., Simpson A.J., Simpson M.J. 1H NMR-based metabolomics of time-dependent responses of Eisenia fetida to sub-lethal phenanthrene exposure. Environmental Pollution, 2011, 159(10), 2845-2851.
- Lankadurai B.P., Wolfe D.M., Simpson A.J., Simpson M.J. 1H NMR-based metabolomic observation of a two-phased toxic mode of action in Eisenia fetida after sub-lethal phenanthrene exposure. Environmental Chemistry, 2011, 8(2), 105-114.
- Whitfield Åslund M.L., Simpson A.J., Simpson M.J. 1H NMR metabolomics of earthworm responses to polychlorinated biphenyl (PCB) exposure in soil. Ecotoxicology, 2011, 20(4), 836-846.
- McCaul M.V., Simpson A.J., Spence A., McNally D.J., Kelleher B.P. Composition of dissolved organic matter within a lacustrine environment. Environmental Chemistry, 2011, 8(2), 146-154.
- Longstaffe J.G., Simpson A.J. Understanding solution-state non-covalent interactions between xenobiotics and natural organic matter using 19F/1H heteronuclear saturation transfer difference nuclear magnetic resonance spectroscopy. Environmental Toxicology and Chemistry, 2011, 8(2), 146-154.
- Pautler B.G., Simpson A.J., Simpson M.J., Tseng L., Spraul M., Dubnic A., Sharp M.J., Fitzsimons S.J. Detection and structural identification of dissolved organic matter in Antarctic glacial ice at natural abundance by SPR-W5-WATERGATE 1H NMR spectroscopy. Environmental Science & Technology, 2011, 45, 4710-4717. Permits ~85% of the components in ice and natural water to be identified directly without changing the sample at all.
- Yuk J., Simpson M.J., Simpson A.J. 1D and 2D NMR metabolomics of Earthworm responses to sub-lethal trifluralin and endosulfan exposure. Environmental Chemistry, 2011, 8(3), 281-294.
- Whitfield Åslund M., Celejewski M., Lankadurai B.P., Simpson A.J., Simpson M.J. Natural variability and correlations in the metabolic profile of healthy Eisenia fetida earthworms observed using 1H NMR metabolomics. Chemosphere, 2011, 83, 1096-1101.
- Spence A., Simpson A.J., McNally D.J., Moran B.W., McCaul M.V., Hart K., Paull B., Kelleher B.P. The degradation characteristics of microbial biomass in soil. Geochimica et Cosmochimica Acta, 2011, 75(10), 2571-2581.
- Feng X., Hills K., Simpson A.J., Whalen J., Simpson M.J. The role of biodegradation and photo-oxidation in the transformation of terrestrial organic matter. Organic Geochemistry, 2011, 42, 262-274.
- Song G., Hayes M.H.B., Novotny E.H., Simpson A.J. Isolation and fractionation of soil humin materials using alkaline urea and DMSO plus sulphuric acid. Naturwissenschaften, 2011, 98(1), 7-13.
2010
- Yuk J., McKelvie J., Simpson M., Spraul M., Simpson A.J. Comparison of 1D and 2D NMR techniques for screening earthworm responses to sub-lethal pesticide exposure. Environmental Chemistry, 2010, 7, 524-536.
- Feng X., Simpson A.J., Gregorich E.G., Elberling B., Hopkins D.W., Sparrow A.D., Novis P.M., Greenfield L.G., Simpson M.J. Chemical characterization of microbial-dominated soil organic matter in the Garwood Valley, Antarctica. Geochimica et Cosmochimica Acta, 2010, 74(22), 6485-6498. I am a co-author.
- Longstaffe J., Simpson M.J., Maas W., Simpson A.J. Identifying components in dissolved humic acid that bind organofluorine contaminants using 1H{19F}reverse heteronuclear saturation transfer different NMR spectroscopy. Environmental Science and Technology, 2010, 44(14), 5476-5482. Directly identifies components that associate in ultra complex mixtures.
- Byrne C.M., Hayes M.H.B., Kumar R., Novotny E.H., Lanigan G., Richards K.G., Fay D., Simpson A.J. Compositional changes in the hydrophobic acids fraction of drainage water from different land management practices. Water Research, 2010, 44(15), 4379-4390.
- D’eon J.C., Simpson A.J., Kumar R., Baer A.J., Scott M.A. Determination of the molecular interactions of perfluorinated carboxylic acids with human sera and isolated human serum albumin using nuclear magnetic resonance spectroscopy. Environmental Toxicology and Chemistry, 2010, 29(8), 1678-1688.
- Pautler B.G., Simpson A.J., McNally D.J., Lamoureux S.F., Simpson M.J. Arctic permafrost active layer detachments stimulate microbial activity in arctic soil organic matter. Environmental Science and Technology, 2010, 44(11), 4076-4082.
- Brown S.A.E., McKelvie J.G., Simpson A.J., Simpson M.J. 1H NMR metabolomics of earthworm exposure to sub-lethal concentrations of phenanthrene in soil. Environmental Pollution, 2010, 158(6), 2117-2123.
- McKelvie J.R., Wolfe D.M., Celejewski M., Simpson A.J., Simpson M.J. Correlations of Eisenia fetida metabolic responses to extractable phenanthrene concentrations through time. Environmental Pollution, 2010, 158(6), 2150-2157.
- Feng X., Simpson A.J., Schlesinger W.H., Simpson M.J. Altered microbial community structure and organic matter composition under elevated CO2 and N fertilization in the duke forest. Global Change Biology, 2010, 16(7), 2104-2116.
- Woods G., Simpson M.J., Kelleher B.K., Simpson A.J. Online HPSEC-NMR for the characterization of dissolved organic matter. Environmental Science and Technology, 2010, 44, 624-630.
- McKelvie J.R., Elsner M., Simpson A.J., Sherwood Lollar B., Simpson M. J. Quantitative site-specific 2H NMR investigation of MTBE: Potential for assessing contaminant sources and fate. Environmental Science & Technology, 2010, 44, 1062-1068.
- Xu Y., Simpson A.J., Eyles N., Simpson M.J. Sources and molecular composition of cryoconite organic matter from the Athabasca Glacier, Canadian Rocky Mountains. Organic Geochemistry, 2010, 41, 177-186.
- Simpson M.J., Simpson A.J. The role of organic matter-mineral interactions in the sorption of organic contaminants, 2010, (Biophysico-Chemical Processes of Anthropogenic Organic Compounds in Environmental Systems). Invited and Accepted.
2009
- Brown S.A.E., Simpson A.J., Simpson M.J. 1H NMR metabolomics of earthworm responses to sub-lethal PAH exposure. Environmental Chemistry, 2009, 6, 432-440.
- Lam B., Simpson A.J. Investigating aggregation in Suwannee River, USA, dissolved organic matter using diffusion-ordered nuclear magnetic resonance spectroscopy. Environmental Toxicology and Chemistry, 2009, 28(5), 931-939.
- McKelvie J., Yuk. J., Simpson A.J., Simpson M.J. 1H NMR and GC/MS metabolomics of earthworm responses to sub-lethal DDT and endosulfan exposure. Metabolomics, 2009, 5, 84-94. Invited contribution.
- Simpson A.J., Shirzadi A., Dicks A.P., Burrow T., Lefebvre B., Corrin T. Use of NMR and NMR prediction software to identify components in red bull energy drinks. Journal of Chemical Education, 2009, 86, 360-362. An undergraduate experiment that utilizes modern NMR and computer software to identify all the components in an energy drink with a single 4hr laboratory.
- Simpson A.J., Simpson M.J. NMR of Natural Organic Matter, 2009, (Biophysico-Chemical Processes in Environmental Systems) 589-661.
2008
- Feng X., Simpson A.J., Wilson K.P., Williams D.D., Simpson M.J. Increased cuticular carbon sequestration and lignin oxidation in response to soil warming. Nature Geoscience, 2008, 1, 836-839.
- Shirzadi A., Simpson M.J., Kumar R., Baer A., Xu Y., Simpson, A.J. Molecular Interactions of Pesticides at the Soil-Water Interface. Environmental Science & Technology, 2008, 42, 5514-5520. Identifies the molecular mechanism by which herbicides interact with the soil surface for the first time.
- Song G., Novotny E.H., Simpson A.J., Clapp C.E., Hayes M.H.B. Sequential exhaustive extraction of a Mollisol soil, and characterizations of humic components, including humin, by solid and solution state NMR. European Journal of Soil Science 2008, 59, 505-516. Invited contribution.
- Brown S.A.E., Simpson A.J., Simpson M.J. Evaluation of sample preparation methods for nuclear magnetic resonance metabolic profiling studies with Eisenia fetida. Environmental Toxicology and Chemistry, 2008, 27, 828-836.
- Simpson A.J., Woods G., Mehrzad O. Spectral editing of mixtures into their pure components using NMR spectroscopy and ultraviscous solvents. Analytical Chemistry, 2008, 80, 186-194. Featured as a “news headline” by LabTechnologist.com one of the most popular science reporting websites.
- Lam B., Simpson A.J. Direct 1H NMR spectroscopy of dissolved organic matter in natural waters. The Analyst, 2008, 133, 263-269. Demonstrates that the organic fingerprint of natural water (ocean, river, lakes) can be obtained directly using novel NMR technology.
- Shirzadi A., Simpson M.J., Simpson A.J. The application of saturation transfer double difference NMR to elucidate the mechanistic interactions of pesticides with humic acid. Environmental Science & Technology, 2008, 42, 1084-1090.
2007
- Simpson A.J., Simpson M.J., Smith E., Kelleher B.P. Microbially derived inputs to soil organic matter: Are current estimations too low? Environmental Science and Technology, 2007, 41(23), 8070-8076.
- Lam B., Alaee M., Lefebvre B., Moser A., Williams A., Simpson A.J. Major structural components in freshwater dissolved organic matter. Environmental Science and Technology, 2007, 41(24), 2840-2847. Forwarded by the editor to be considered for an American Chemical Society (ACS) award.
- Simpson M.J., Simpson A.J., Gross D., Spraul M., Kingery W.L. 1H and 19F nuclear magnetic resonance microimaging of water and chemical distribution in soil columns. Environmental Toxicology and Chemistry, 2007, 26(7), 1340-1348.
- Peuravuori J., Simpson A.J., Lam B., Zabankova P., Pihlaja K. Structural features of lignite humic acid in light of NMR and thermal degradation experiments. Journal of Molecular Structure, 2007, 826(2-3), 131-142.
- Simpson A.J., Song G., Smith E., Lam B., Novotny E.L., Hayes M.H.B. Unraveling the Structural Components of Soil Humin using Solution State NMR Spectroscopy. Environmental Science and Technology, 2007, 41(3), 876-883.
- Kelleher B.P., Rogers R.E., Simpson A. J., Martin H., Dearman J., Kingery W.L. Effects of natural organic matter from sediments on the growth of marine gas hydrates. Marine Chemistry, 2007, 103(3-4), 237-249.
- Hayes M.H.B., Song G., Simpson A.J. Humic Fractions and the Nature of Organic Materials in Intimate Association with Soil Clays, 2007, (Carbon Stabilization by Clays), 1-31.
2006
- Lam B., Simpson A.J. A passive sampler for dissolved organic matter in fresh water environments. Analytical Chemistry, 2006, 78(24), 8194-8199.
- Drori Y., Lam B., Simpson, A.J., Aizenshtat Z., Chefetz, B. The role of lipids on sorption characteristics of freshwater- and wastewater-irrigated soils. Journal of Environmental Quality, 2006, 35, 2154-2161.
- Kelleher B., Simpson A.J. Humic substances in soils: Are they really chemically distinct? Environmental Science and Technology, 2006, 40(15), 4605-4611. 2nd most downloaded article from June-Oct 2006.
- Kelleher B.P., Simpson M.J., Simpson A.J. Assessing the fate and transformations of plant residues in the terrestrial environment using HR-MAS NMR spectroscopy. Geochimica et Cosmochimica Acta, 2006, 70(16), 4080-4094.
- Simpson A.J., Simpson M.J., Kelleher B.P., Kingery W.L. The application of 1H HR-MAS NMR to the study of clay-organic associations in natural and synthetic complexes. Langmuir, 2006, 22(10), 4498-4503. I am the corresponding/senior author.
- Feng X., Simpson A.J., Simpson, M.J. Investigating the role of mineral-bound humic acid in phenanthrene sorption. Environmental Science and Technology, 2006, 40(10), 3260-3266.
- Simpson A.J., Lam B., Diamond M.L., Donaldson D.J., Lefebvre B., Moser A., Williams A., Larin , Kvasha M. Assessing the organic composition of urban surface films using nuclear magnetic resonance spectroscopy. Chemosphere, 2006, 63, 142-152.
2005
- Feng X, Simpson A.J., Simpson M. J. Chemical and mineralogical controls of humic acid sorption to clay mineral surfaces. Organic Geochemistry, 2005, 36(11), 1553–1566. Ranked #2 in the most downloaded articles for this journal from Oct-Dec 05.
- Lam B., Diamond M.L, Simpson A.J., Makar P.A, Truong J., Hernandez-Martinez N.A. Chemical composition of surface films and implications for atmospheric chemistry. Atmospheric Environment, 2005, 39(35), 6578-6586.
- Deshmukh A.P., Simpson A.J., Hatcher P.G. Insights into structure of cutin and cutan from Agave americana leaf cuticle using HR-MAS NMR spectroscopy. Organic Geochemistry, 2005, 36(7), 1072-1085.
- Bialk H.M., Simpson A.J., Pedersen J.A. Cross-coupling of sulfonamide antimicrobial agents with model humic constituents. Environmental Science and Technology, 2005, 39(12), 4463-4473.
- Simpson A.J., Brown S.A. Purge NMR: Effective and easy solvent suppression. Journal of Magnetic Resonance, 2005, 175(2), 340–346. This was rated as the 3rd most downloaded article for the second half of 2005.
- Clapp C.E., Hayes M.H.B., Simpson A.J., Kingery W.L. Chemistry of Soil Organic Matter, 2005, (Chemical Processes in Soils) 1-150.
2004
- Simpson A.J., Tseng L., Simpson M.J., Spraul M., Brauman U., Kingery W.L., Kelleher B., Hayes M.H.B. The application of LC-NMR and LC-SPE-NMR to compositional studies of natural organic matter. The Analyst, 2004, 129, 1216-1222.
- Kelleher B.P., Simpson A.J., Willeford K.O., Simpson M.J., Stout R., Kingery W.L. Acid phosphatase interactions with organo-mineral complexes: Influence on catalytic activity. Biogeochemistry, 2004, 71(3), 285-297.
- Simpson A.J, Kingery W.L, Williams A., Golotvin S., Kvasha M., Kelleher B.K., Moser A., Lefebvre B. Identifying residues in natural organic matter through spectral prediction and pattern matching of 2-D NMR datasets. Magnetic Resonance in Chemistry, 2004, 42, 14–22.
- Simpson M.J., Simpson A.J., Hatcher P.G. Noncovalent associations between hydrophobic organic contaminants and dissolved organic material observed by nuclear magnetic resonance spectroscopy. Environmental Toxicology and Chemistry, 2004, 23(2), 355–362.
2003
- Deshmukh A.P., Simpson A.J., Hatcher P.G. Evidence for cross-linking in tomato cutin using HR-MAS NMR spectroscopy. Phytochemistry, 2003, 64(6), 1163–1170.
- Diallo M.S., Simpson A.J., Faulon J.L., Gassman P., Goddard W.A., Johnnson J., Hatcher P.G. 3-D structural modeling of humic acids through experimental characterization, computer assisted structure elucidation and atomistic simulations structures. 1. Chelsea soil humic acid. Environmental Science and Technology, 2003, 37(9), 1783-1793.
- Simpson A.J., Kingery W.L., Hatcher P.G. The identification of plant derived structures in humic materials using three-dimensional NMR spectroscopy. Environmental Science and Technology, 2003, 37(2), 337-342.
- Kelleher B.P., Oppenheimer S.F., Kingery W.L., Han F.X., Willeford K.O., Simpson M.J., Simpson A.J. Dynamical system analysis of protease-clay interactions. Langmuir, 2003, 19, 9411-9417.
- Simpson A.J., Zang X., Kramer R., Hatcher P.G. New insights on the structure of algaenan from Botryoccocus braunii race A and its hexane insoluble botryals based on multidimensional NMR spectroscopy and electrospray-mass spectrometry techniques. Phytochemistry, 2003, 62(5), 783-796.
- Kim S., Simpson A.J., Kujawinski E.B., Freitas M.A., Hatcher P.G. High resolution electrospray ionization mass spectrometry and 2D solution NMR for the analysis of DOM extracted by C18 solid phase disk. Organic Geochemistry, 2003, 34(9), 1325-1335.
- Kaiser E., Simpson A.J., Dria K.J., Sultzberger B., Hatcher P.G. Solid-state and multidimensional solution-state NMR of solid phase extracted and ultrafiltered riverine dissolved organic matter (DOM). Environmental Science and Technology, 2003, 37(13), 2929 – 2935.
2002
- Simpson A.J. Determining the molecular weight, aggregation, structures and interactions of natural organic matter using diffusion ordered spectroscopy. Magnetic Resonance in Chemistry, 2002, 40(13), S72-S82. Ranked at the 3rd most downloaded article in the Journal in 2002, with over 900 downloads a month. Ranked as the 12th most cited manuscript in the journal to date according to Scopus.
- Simpson A.J., Kingery W.L., Hayes M.H.B., Spraul M., Humpfer E., Dvortsak P., Kerssebaum R., Godejohann M., Hofmann M. Molecular structures and associations of humic substances in the terrestrial environment. Naturwissenschaften, 2002, 89(2), 84-88. Amongst the top 30 most cited paper in the journal’s history or 6,500 articles.
- Simpson A.J., Salloum M.J., Kingery W.L., Hatcher P.G. Improvements in the two-dimensional nuclear magnetic resonance spectroscopy of humic substances. Journal of Environmental Quality, 2002, 31(2), 388-392.
2001
- Simpson A.J., Kingery W.L., Shaw D.R., Spraul M., Humpfer E., Dvortsak P. The application of 1H HR-MAS NMR spectroscopy for the study of structures and associations of organic components at the solid-aqueous interface of a whole soil. Environmental Science and Technology, 2001, 35(16), 3321-3325.
- Simpson A.J., Burdon J., Graham C.L., Hayes M.H.B., Spencer N., Kingery W.L. Interpretation of heteronuclear and multidimensional NMR spectroscopy of humic substances. European Journal of Soil Science, 2001, 52(3), 495-509.
- Simpson A.J., Kingery W.L., Spraul M., Humpfer E., Dvortsak P., Kerssebaum R. Separation of structural components in soil organic matter by diffusion ordered spectroscopy. Environmental Science and Technology, 2001, 35(22), 4421-4425.
- Simpson A.J. Multidimensional solution state NMR of humic substances: A practical guide and review. Soil Science, 2001, 166(11), 795-809.
- Kingery W.L., Simpson A.J., Hayes M.H.B., Locke M.A., Hicks R.P. The application of multidimensional NMR to the study of soil humic substances. Soil Science, 2000, 165(6), 483-494.
- Kingery W.L., Simpson A.J., Hayes M.H.B. Chemical structures of soils organic matter and their interactions with heavy metals, in heavy metals release in soils, 2001. CRC Press: London, New York, Washington, 237-245.
- Kingery W.L., Simpson A.J., Han F., Xing B. Nuclear magnetic resonance studies of metal interactions with humic substances, 2001, (Humic Substances and Chemical Contaminants), 397-426.