OOIR: Observatory of International Research

Papers

(The TQCC of Magnetic Resonance in Chemistry is 3. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 500 papers]. The publications cover those that have been published in the past four years, i.e., from 2019-09-01 to 2023-09-01.)

Article	Citations
NMR signal processing, prediction, and structure verification with machine learning techniques	45
A molecular fluorophore in citric acid/ethylenediamine carbon dots identified and quantified by multinuclear solid‐state nuclear magnetic resonance	28
Computer Assisted Structure Elucidation (CASE): Current and future perspectives	25
Recent advances in computational ³¹P NMR: Part 1. Chemical shifts	24
Minimizing the risk of deducing wrong natural product structures from NMR data	21
When not to rely on Boltzmann populations. Automated CASE-3D structure elucidation of hyacinthacines through chemical shift differences	20
Recent advances in computational ³¹P NMR: Part 2. Spin–spin coupling constants	20
Spectral deconvolution in electrophoretic NMR to investigate the migration of neutral molecules in electrolytes	19
Enhancing computer‐assisted structure elucidation with DFT analysis of J‐couplings	18
Prediction of chemical shift in NMR: A review	18
Review and prospect: NMR spectroscopy denoising and reconstruction with low‐rank Hankel matrices and tensors	16
Quantum chemical calculations of ⁷⁷Se and ¹²⁵Te nuclear magnetic resonance spectral parameters and their structural applications	16
Quantitative NMR (qNMR) for pharmaceutical analysis: The pioneering work of George Hanna at the US FDA	16
NMR relaxometry of oil paint binders	16
The ¹H and ¹³C NMR chemical shifts of Strychnos alkaloids revisited at the DFT level	15
Simultaneous determination of artemisinin and its analogs and flavonoids in Artemisia annua crude extracts with the use of NMR spectroscopy	15
Qualitative and quantitative ¹H NMR spectroscopy for determination of divalent metal cation concentration in model salt solutions, food supplements, and pharmaceutical products by using EDT	14
Calculating nuclear magnetic resonance chemical shifts in solvated systems	14
Solvent optimization and conformational flexibility effects on ¹H and ¹³C NMR scaling factors	13
NMR‐based clinical metabolomics revealed distinctive serum metabolic profiles in patients with spondyloarthritis	13
NMR characterization of rearranged staurosporine aglycone analogues from the marine sponge Damiria sp.	12
A comparison of non‐uniform sampling and model‐based analysis of NMR spectra for reaction monitoring	12
Recent progress in solid‐state nuclear magnetic resonance of half‐integer spin low‐γ quadrupolar nuclei applied to inorganic materials	11
Computational ¹H and ¹³C NMR in structural and stereochemical studies	11
Developing nonuniform sampling strategies to improve sensitivity and resolution in 1,1‐ADEQUATE experiments	11

Purity determination of a new antifungal drug candidate using quantitative ¹ H NMR spectroscopy: Method validation and comparison of calibration approaches	10
An experimental and computational NMR study of organometallic nine‐membered rings: Trinuclear silver(I) complexes of pyrazolate ligands	10
NMReDATA: Tools and applications	9
³⁵Cl–¹H Heteronuclear correlation magic‐angle spinning nuclear magnetic resonance experiments for probing pharmaceutical salts	9
What is the form of muscimol from fly agaric mushroom (Amanita muscaria) in water? An insight from NMR experiment supported by molecular modeling	9
Computational ¹H and ¹³C NMR of strychnobaillonine: On the way to larger molecules calculated at lower computational costs	9
The chemical and chemo‐ecological studies on Weizhou nudibranch Glossodoris atromarginata	9
Magnetic shielding of parahydrogen hyperpolarization experiments for the masses	9
Computational ¹H and ¹³C NMR of the trimeric monoterpenoid indole alkaloid strychnohexamine: Selected spectral updates	9
Analysis of water content in wood material through 1D and 2D ¹H NMR relaxometry: Application to the determination of the dry mass of wood	9
The NMR added value to the green foodomics perspective: Advances by machine learning to the holistic view on food and nutrition	9
Review of the use of NMR spectroscopy to investigate structure, reactivity, and dynamics of lead soap formation in paintings	8
¹⁷O solid‐state NMR at ultrahigh magnetic field of 35.2 T: Resolution of inequivalent oxygen sites in different phases of MOF MIL‐53(Al)	8
Efficient J‐oriented tin basis sets for the correlated calculations of indirect nuclear spin–spin coupling constants	8
Monitoring of the sedimentation kinetics of vaccine adjuvants using water proton NMR relaxation	8
Measurement of the hydrodynamic radii of PEE‐G dendrons by diffusion spectroscopy on a benchtop NMR spectrometer	8
Looking into the dynamics of molecular crystals of ibuprofen and terephthalic acid using ¹⁷O and ²H nuclear magnetic resonance analyses	8
On the use of radio‐frequency offsets for improving double‐quantum homonuclear dipolar recoupling of half‐integer‐spin quadrupolar nuclei	8
Valine derived poly (acetylenes) as versatile chiral lyotropic liquid crystalline alignment media for RDC‐based structure elucidations	8
A data‐oriented approach to making new molecules as a student experiment: artificial intelligence‐enabling FAIR publication of NMR data for organic esters	8
Simultispin: A versatile graphical user interface for the simulation of solid‐state continuous wave EPR spectra	8
Probing short and long‐range interactions in native collagen inside the bone matrix by BioSolids CryoProbe	8
Sodium quantitation in soft drinks: A rapid methodology by qNMR	7
NMR spectroscopy goes mobile: Using NMR as process analytical technology at the fume hood	7
Complete Reduction to Amplitude Frequency Table (CRAFT)—A perspective	7
Efficient transfer of DNP‐enhanced ¹H magnetization to half‐integer quadrupolar nuclei in solids at moderate spinning rate	7
Elucidating structure and dynamics of crystalline α‐zirconium phosphates intercalated with water and methanol by multinuclear solid‐state MAS NMR: A comprehensive NMR approach	7
Benchtop nuclear magnetic resonance spectroscopy in forensic chemistry	7
Hyperpolarization of common antifungal agents with SABRE	7
Effect of the solvent on the conformation of monocrotaline as determined by isotropic and anisotropic NMR parameters	7
SMART‐Miner: A convolutional neural network‐based metabolite identification from ¹H‐¹³C HSQC spectra	7
Benefits of time‐resolved nonuniform sampling in reaction monitoring: The case of aza‐Michael addition of benzylamine and acrylamide	7
A multivariate approach to investigate the NMR CPMG pulse sequence for analysing low MW species in polymers	7
A pilot study for fragment identification using 2D NMR and deep learning	7
Non‐uniform sampling for NOESY? A case study on spiramycin	7
The ¹³ C chemical shift and the anisotropy effect of the carbene electron-deficient centre: Simple means to characterize the electron distribution of carbenes	7
Field‐stepped ultra‐wideline NMR at up to 36 T: On the inequivalence between field and frequency stepping	7
The aug‐cc‐pVTZ‐J basis set for the p‐block fourth‐row elements Ga, Ge, As, Se, and Br	6
Towards large‐scale steady‐state enhanced nuclear magnetization with in situ detection	6
Computational ¹⁹⁹Hg NMR	6
Software for reconstruction of nonuniformly sampled NMR data	6
Calculated and experimental ¹H and ¹³C NMR assignments for cannabicitran	6
Dedicated NMR sensor to analyze relaxation and diffusion in liquids and its application to characterize lubricants	6
Computational NMR of charged systems	6
Low‐field ¹H NMR spectroscopy: Factors impacting signal‐to‐noise ratio and experimental time in the context of mixed microstructure polyisoprenes	6
Solid state nuclear magnetic resonance studies of hydroxypropylmethylcellulose acetyl succinate polymer, a useful carrier in pharmaceutical solid dispersions	6
Direct noninvasive ¹H NMR analysis of stream water DOM: Insights into the effects of lyophilization compared with whole water	6
Gas‐phase ²¹Ne NMR studies and the nuclear magnetic dipole moment of neon‐21	5
Benchtop NMR analysis of piperazine‐based drugs hyperpolarised by SABRE	5
¹³C NMR investigations of molecular order of rod‐like, bent‐core, and thiophene mesogens	5

Detection, discrimination and quantification of amphetamine, cathinone and nor‐ephedrine regioisomers using benchtop ¹H and ¹⁹F nuclear magnetic resonance spectroscopy	5
Exploration of continuous‐flow benchtop NMR acquisition parameters and considerations for reaction monitoring	5
Investigation of ²⁰⁵ Tl NMR shielding, structural, and electronical properties in thallium halides by applying PBE-GGA, YS-PBE0 and mBJ functionals	5
Protein resonance assignment by BSH‐CP‐based 3D solid‐state NMR experiments: A practical guide	5
Study of the premicellar state in aqueous solutions of sodium dodecyl sulfate by nuclear magnetic resonance diffusion	5
CRAFT for NMR lipidomics: Targeting lipid metabolism in leucine‐supplemented tumor‐bearing mice	5
Extension and improvement of the methanol‐d₄ NMR thermometer calibration	5
Benchtop ¹⁹F NMR spectroscopy as a practical tool for testing of remedial technologies for the degradation of perfluorooctanoic acid, a persistent organic pollutant	5
Correlated ab initio calculations of one‐bond ³¹P⁷⁷Se and ³¹P¹²⁵Te spin–spin coupling constants in a series of PSe and PTe systems accounting for	5
¹⁵N hyperpolarisation of the antiprotozoal drug ornidazole by Signal Amplification By Reversible Exchange in aqueous medium	5
Prediction of ¹⁵N chemical shifts by machine learning	5
Simultaneous ¹⁵N polarization of several biocompatible substrates in ethanol–water mixtures by signal amplification by reversible exchange (SABRE) method	5
Structure elucidation of two new diterpenes from Vietnamese mangrove Ceriops decandra	4
Applications of benchtop NMR in the organic chemistry instructional laboratory	4
Applicable and cost‐efficient microplastic analysis by quantitative ¹H‐NMR spectroscopy using benchtop NMR and NoD methods	4
Rapid nuclear magnetic resonance data acquisition with improved resolution and sensitivity for high‐throughput metabolomic analysis	4
Separation of quadrupolar and paramagnetic shift interactions with TOP‐STMAS/MQMAS in solid‐state lighting phosphors	4
Application of 1,1‐ADEQUATE and DFT to correct ¹³C misassignments of carbonyl chemical shifts for carbapenem antibiotics	4
Unexpected structural/motional mode of water intercalated into an α‐crystalline zirconium phosphate deduced by ³¹P and ²H solid‐state MAS NMR spectra	4
Evaluation of double‐tuned single‐sided planar microcoils for the analysis of small ¹³C enriched biological samples using ¹H‐¹³C 2D heteronuclear correlation NMR spect	4
A DFT/machine‐learning hybrid method for the prediction of ³J_HCCH couplings	4
In situ ¹³C solid‐state polarization transfer NMR to follow starch transformations in food	4
Cooperativity in alkane‐1,2‐ and 1,3‐polyols: NMR, QTAIM, and IQA study of O─H^…OH and C─H^…OH bonding interactions	4
High‐throughput screening of argan oil composition and authenticity using benchtop ¹H NMR	4
Plant‐like cadinane sesquiterpenes from an actinobacterial mangrove endophyte	4
Azo‐hydrazone molecular switches: Synthesis and NMR conformational investigation	4
Optimised collection of non‐uniformly sampled 2D‐HSQC NMR spectra for use in metabolic flux analysis	4
A structural analysis of 2,5‐diaryl‐4H‐2,4‐dihydro‐3H‐1,2,4‐triazol‐3‐ones: NMR in the solid state, X‐ray crystallography, and GIPAW calculations	4
Single experiment measurement of residual dipolar couplings in aqueous solution using a biphasic bisperylene imide chromonic liquid crystal	4
Full NMR assignment of new acridinyl‐chalcones, pyrazolino‐acridines, and spiro[imidazo[1,5‐b]pyrazole‐4,9′‐acridines]	4
A ⁴³Ca nuclear magnetic resonance perspective on octacalcium phosphate and its hybrid derivatives	4
Characterization of stereoisomeric 5‐(2‐nitro‐1‐phenylethyl)furan‐2(5H)‐ones by computation of ¹H and ¹³C NMR chemical shifts and electronic circular dichroism spectra	4
Optimisation of spatially‐encoded diffusion‐ordered NMR spectroscopy for the analysis of mixtures	4
Computational simulation of ¹H NMR profiles of complex biofluid analyte mixtures at differential operating frequencies: Applications to low‐field benchtop spectra	4
Sensitivity of ³¹P NMR chemical shifts to hydrogen bond geometry and molecular conformation for complexes of phosphinic acids with pyridines	4
Contact‐mediated nucleation in melt emulsions investigated by rheo‐nuclear magnetic resonance	4
Application of 1D ¹⁵N and band‐selective 2D ¹H‐¹⁵N CLIP‐HSQMBC to detect ^35/37Cl isotope effect on nitrogen for unequivocal structure elucidation of the N‐C	3
Local atomic and electronic structure in the LiVPO₄(F,O) tavorite‐type materials from solid‐state NMR combined with DFT calculations	3
Broadband adiabatic inversion cross‐polarization to integer‐spin nuclei with application to deuterium NMR	3
Development of ¹⁹F‐detected 1,1‐ADEQUATE for the characterization of polyfluorinated and perfluorinated compounds	3
Two-dimensional subband Steiglitz-McBride algorithm for automatic analysis of two-dimensional nuclear magnetic resonance data	3
High‐resolution multiparametric MRI of contemporary and waterlogged archaeological wood	3
On the utility of nonuniformly sampled two‐dimensional NMR spectra in the pharmaceutical industry	3
Application of accelerated heteronuclear single quantum coherence experiments to the rapid quantification of monosaccharides and disaccharides in dairy products	3
Density functional theory calculations of δ(¹³C) and δ(¹H) chemical shifts and ³J(¹³COO¹H) coupling constants as structur	3
Electron spin relaxation time of Ni(II) ion in hexapyrazole zinc(II) dinitrate at 300 K	3
Magic‐angle‐spinning‐induced local ordering in polymer electrolytes and its effects on solid‐state diffusion and relaxation NMR measurements	3
Taking compact NMR to monitoring real reactions in large‐scale chemical industries—General considerations and learnings from a lab‐scale test case	3
Distance measurements to quadrupolar nuclei: Evolution of the rotational echo double resonance technique	3
NMR structural characterization from one‐bond ¹³C¹³C couplings: Complete assignment of a hydrogen‐poor depsidone	3
Solid‐state nuclear magnetic resonance of spin‐9/2 nuclei ¹¹⁵In and ²⁰⁹Bi in functional inorganic complex oxides	3
Portable single‐sided NMR measurements at variable temperatures: Implementation of a thermo‐controlled device and application to the heating of bread dough	3
NMR study of dyadic and triadic splitting in copoly(arylene)phthalides based on diphenyl oxide and diphenyl sulfide	3
Perspective: A potential role for NUS in metabolite‐based in vitro diagnostics	3
One‐bond ¹J(¹⁵N─¹⁹F) spin–spin coupling constants of cationic fluorinating reagents: Insights from DFT calculations	3
Demystifying NMR spectroscopy: Applications of benchtop spectrometers in the undergraduate teaching laboratory	3
Application of aromatic amide‐derived atropisomers as chiral solvating agents for discrimination of optically active mandelic acid derivatives in ¹H nuclear magnetic resonance spectroscopy	3
Reporting on the first NMReDATA Symposium, 26 September 2019, Porto, Portugal	3
Influences of polarizability effect of alkyl group and homoring competition effect of substituents on the NMR spectra of salen‐type Schiff base	3
Synthesis and structural elucidation of a phthalide analog using NMR analysis and DFT calculations	3
New metabolites produced by Streptomyces badius isolated from Giraffa camelopardalis feces	3
Recent advances in the liquid‐phase ^6,7Li nuclear magnetic resonance	3
Solid‐state NMR spectroscopy as a powerful tool to investigate the location of fluorinated lipids in highly porous hybrid organic–inorganic nanoparticles	3
Benchtop NMR spectrometers: Technology, applications, techniques and future perspectives	3
In situ solid‐state NMR characterization of pharmaceutical materials: An example of drug‐polymer thermal mixing	3
Through‐space ¹¹B–²⁷Al correlation: Influence of the recoupling channel	3
Systematical NMR analysis of swainsonine, a mycotoxin from endophytic fungus Alternaria oxytropis	3
¹ H and ¹³ C NMR data, occurrence, biosynthesis, and biological activity of Piper amides	3
²H SOLCOR: A novel tool for reducing volume variation as a source of error in external standard quantitative NMR	3
¹H and ¹³C NMR spectral assignments of nineteen 5‐(3,5‐dimethoxyphenyl)‐3‐(2‐methoxyphenyl)‐2‐pyrazoline derivatives	3
Structure elucidation of a new bicoumarin derivative from the leaves of Dysoxylum parasiticum (Osbeck) Kosterm.	3
Four‐component relativistic calculations of NMR shielding constants of the transition metal complexes. Part 1: Pentaammines of cobalt, rhodium, and iridium	3
Computational NMR of natural products: On the way to super large molecules exemplified with alasmontamine A	3
One‐bond ¹J(¹⁵N,H) coupling constants at sp²‐hybridized nitrogen of Schiff bases, enaminones and similar compounds: A theoretical study	3
Everything you wanted to know about phase and reference frequency in one‐ and two‐dimensional NMR spectroscopy	3
Nuclear magnetic resonance/magnetic resonance imaging on lubricating greases: Observation of bleeding and aging	3
Investigation of the surfactant distribution in oil‐in‐water emulsions during the crystallization of the dispersed phase via nuclear magnetic resonance relaxometry and diffusometry	3