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Long-range heteronuclear J-coupling constants in esters: Implications for C-13 metabolic MRI by side-arm parahydrogen-induced polarization

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Title: Long-range heteronuclear J-coupling constants in esters: Implications for C-13 metabolic MRI by side-arm parahydrogen-induced polarization
Authors: Stewart, Neil J. Browse this author
Kumeta, Hiroyuki Browse this author
Tomohiro, Mitsushi Browse this author
Hashimoto, Takuya Browse this author
Hatae, Noriyuki Browse this author
Matsumoto, Shingo Browse this author →KAKEN DB
Keywords: CLIP-HSQMBC
DFT simulations
Esters
Hyperpolarized C-13 NMR
Long-range heteronuclear J couplings
sel-HSQMBC-TOCSY
Side-arm parahydrogen induced polarization
Issue Date: Nov-2018
Publisher: Elsevier
Journal Title: Journal of magnetic resonance
Volume: 296
Start Page: 85
End Page: 92
Publisher DOI: 10.1016/j.jmr.2018.08.009
Abstract: Side-arm parahydrogen induced polarization (PHIP-SAH) presents a cost-effective method for hyperpolarization of C-13 metabolites (e.g. acetate, pyruvate) for metabolic MRI. The timing and efficiency of typical spin order transfer methods including magnetic field cycling and tailored RF pulse sequences crucially depends on the heteronuclear J coupling network between nascent parahydrogen protons and C-13, post-parahydrogenation of the target compound. In this work, heteronuclear (n)J(HC) (1 < n <= 5) couplings of acetate and pyruvate esters pertinent for PHIP-SAH were investigated experimentally using selective HSQMBC-based pulse sequences and numerically using DFT simulations. The CLIP-HSQMBC technique was used to quantify 2/3-bond JHC couplings, and 4/5-bond J(HC) less than or similar to 0.5 Hz were estimated by the sel-HSQMBC-TOCSY approach. Experimental and numerical (DFT-simulated) nJHC couplings were strongly correlated (P < 0.001). Implications for C-13 hyperpolarization by magnetic field cycling, and PH-INEPT and ESOTHERIC type spin order transfer methods for PHIP-SAH were assessed, and the influence of direct nascent parahydrogen proton to C-13 coupling when compared with indirect homonuclear TOCSY-type transfer through intermediate (non-nascent parahydrogen) protons was studied by the density matrix approach. (C) 2018 Elsevier Inc. All rights reserved.
Rights: ©2018. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/
http://creativecommons.org/licenses/by-nc-nd/4.0/
Type: article (author version)
URI: http://hdl.handle.net/2115/79718
Appears in Collections:情報科学院・情報科学研究院 (Graduate School of Information Science and Technology / Faculty of Information Science and Technology) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 松元 慎吾

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