Results 11 to 20 of about 297,128 (308)

Fetching marked items from an unsorted database in NMR ensemble computing [PDF]

Phys. Rev. A66,052320 (2002), 2001
Searching a marked item or several marked items from an unsorted database is a very difficult mathematical problem. Using classical computer, it requires $O(N=2^n)$ steps to find the target. Using a quantum computer, Grover's algorithm uses $O(\sqrt{N=2^n})$ steps. In NMR ensemble computing, Brushweiler's algorithm uses $\log N$ steps.
A. S. Verhulst, C. Zalka, D. G. Cory, E. Knill, F. Yamaguchi, G. L. Long, G. L. Long, L. K. Grover, L. Xiao, M. Boyer, N. A. Gershenfeld, N. Bhattacharya, P. Høyer, R. Brüschweiler, Z. L. Mádi   +14 more
arxiv   +3 more sources

Cluster Analysis Statistical Spectroscopy for the Identification of Metabolites in ¹H NMR Metabolomics

Metabolites, 2022
Metabolite identification in non-targeted NMR-based metabolomics remains a challenge. While many peaks of frequently occurring metabolites are assigned, there is a high number of unknowns in high-resolution NMR spectra, hampering biological conclusions ...
Silke S. Heinzmann, Melanie Waldenberger, Annette Peters, Philippe Schmitt-Kopplin   +3 more
doaj   +1 more source

Pseudo-resonance structures in chiral alcohols and amines and their possible aggregation states

Frontiers in Chemistry, 2022
We now report that some chiral compounds, like alcohols, which are not sterically hindered atropisomers nor epimer mixtures, exhibit two sets of simultaneous NMR spectra in CDCl3.
Huajie Zhu, Huajie Zhu, Shengnan Li, Shengnan Li, Yunjing Jia, Juxing Jiang, Feiliu Hu, Longfei Li, Fei Cao, Xiaoke Wang, Shenhui Li, Guanghui Ouyang, Gengfang Tian, Ke Gong, Guangjin Hou, Wei He, Zheng Zhao, Charles U. Pittman, Feng Deng, Minghua Liu, Kai Sun, Ben Zhong Tang   +21 more
doaj   +1 more source

Characteristic 1H NMR spectra of β-d-ribofuranosides and ribonucleosides: factors driving furanose ring conformations

RSC Advances, 2022
A series of β-d-ribofuranosides and ribonucleosides fused with 2,3-O-isopropylidene ring was synthesized and studied in terms of their conformational preferences.
Dominik Walczak, A. Sikorski, Daria Grzywacz, A. Nowacki, B. Liberek   +4 more
semanticscholar   +1 more source

Charting the solid-state NMR signals of polysaccharides: A database-driven roadmap.

Magnetic resonance in chemistry : MRC, 2023
Solid-state nuclear magnetic resonance (ssNMR) measurements of intact cell walls and cellular samples often generate spectra that are difficult to interpret due to the presence of many coexisting glycans and the structural polymorphism observed in native
Wancheng Zhao, Debkumar Debnath, Isha Gautam, Liyanage D. Fernando, Tuo Wang   +4 more
semanticscholar   +1 more source

nightshift: A Python program for plotting simulated NMR spectra from assigned chemical shifts from the Biological Magnetic Resonance Data Bank

Protein Science, 2021
Nuclear magnetic resonance (NMR) provides site specific information on local environments through chemical shifts. NMR is widely used in the study of proteins, ranging from determination of three‐dimensional (3D) structures to characterizing dynamics and
Ian J Fucci, R. A. Byrd
semanticscholar   +1 more source

Breakthrough Solution for Antimicrobial Resistance Detection: Surface‐Enhanced Raman Spectroscopy‐based on Artificial Intelligence

Advanced Materials Interfaces, EarlyView., 2023
This review discusses the use of Surface‐Enhanced Raman Spectroscopy (SERS) combined with Artificial Intelligence (AI) for detecting antimicrobial resistance (AMR). Various SERS studies used with AI techniques, including machine learning and deep learning, are analyzed for their advantages and limitations.
Zakarya Al‐Shaebi, Munevver Akdeniz, Awel Olsido Ahmed, Mine Altunbek, Omer Aydin   +4 more
wiley   +1 more source

An initial investigation of accuracy required for the identification of small molecules in complex samples using quantum chemical calculated NMR chemical shifts

Journal of Cheminformatics, 2022
The majority of primary and secondary metabolites in nature have yet to be identified, representing a major challenge for metabolomics studies that currently require reference libraries from analyses of authentic compounds.
Yasemin Yesiltepe, Niranjan Govind, Thomas O. Metz, Ryan S. Renslow   +3 more
doaj   +1 more source

Photodegradation study of the fenvalerate insecticide by 1H NMR, 13C NMR, and GC-MS and structural elucidation of its transformation products

Macedonian Journal of Chemistry and Chemical Engineering, 2022
The photolysis of fenvalerate, a pyrethroid insecticide, was studied in acetonitrile by 1H nuclear magnetic resonance (NMR) and 13C NMR to identify the site of bond cleavage and gas chromatography-mass spectrometry (GC-MS) to establish the chemical ...
Diène Diégane Thiaré, Pape Abdoulaye Diaw, Olivier Maurice Aly Mbaye, Diegane Sarr, Mame Diabou Gaye-Seye, Steven Ruellan, Philippe Giamarchi, François Delattre, Atanasse Coly, Jean-Jacques Aaron   +9 more
doaj   +1 more source

¹³C NMR metabolomics: applications at natural abundance. [PDF]

, 2014
(13)C NMR has many advantages for a metabolomics study, including a large spectral dispersion, narrow singlets at natural abundance, and a direct measure of the backbone structures of metabolites.
Clendinen, Chaevien, Edison, Arthur, Hahn, Daniel, Lee-McMullen, Brittany, Stupp, Gregory, Vandenborne, Krista, Walter, Glenn, Williams, Caroline   +7 more
core   +3 more sources