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A unified framework for peak detection and alignment: application to HR-MAS 2D NMR spectroscopy

Akram Belghith, Christophe Collet, Lucien Rumbach, Jean-Paul Armspach
2011 Signal, Image and Video Processing  
The proposed peak detection and alignment scheme is based on the use of evidence theory, which is well suited to model uncertainty and imprecision characterizing the 2D NMR HR-MAS spectra.  ...  In this paper, we propose a new scheme to detect and align simultaneously peaks that correspond to different metabolites within a biopsy.  ...  Discussion We described an automated method for peak detection and alignment to 2D HSQC NMR spectrum application.  ... 
doi:10.1007/s11760-011-0272-2 fatcat:nwpnghglmzehbiyo7imiy5jjmi

Elucidating dynamic anaerobe metabolism with HRMAS 13C NMR and genome-scale metabolic modeling [article]

Aidan Pavao, Brintha Girinathan, Johann Peltier, Pamela Altamirano Silva, Bruno Dupuy, Isabella Muti, Craig Malloy, Leo Cheng, Lynn Bry
2022 bioRxiv   pre-print
We illustrate experimental and computational approaches to elaborate complex anaerobic metabolism for diverse applications.  ...  Model predictions advanced an approach using the sensitivity of 13C NMR spectroscopy to simultaneously track cellular carbon and nitrogen flow, from [U-13C]glucose and [15N], and confirm the formation  ...  Living cell HRMAS 13 C NMR provides an unified methologic approach to define cellular-scale anaerobic metabolism for diverse applications.  ... 
doi:10.1101/2022.06.13.495811 fatcat:x7z2eqyphfbqddvv5iqcjrmvqy

Nitrogen-rich covalent organic frameworks: a promising class of sensory materials

Himanshi Bhambri, Sakshi ., Sadhika Khullar, Sanjay Mandal
2021 Materials Advances  
Covalent organic frameworks (COFs) have emerged as highly crystalline porous organic materials and proved to be the potential candidates for various interesting applications, such as gas adsorption and  ...  B. is grateful to the UGC of India for a research fellowship. Sakshi is grateful to MHRD, India for a research fellowship. Notes and references  ...  This is a unique example for the use of Na and Li NMR spectroscopy.  ... 
doi:10.1039/d1ma00506e fatcat:fgf3bqutxret5cbrdu7e7obrne

Genomics and Bioinformatics Resources for Crop Improvement

K. Mochida, K. Shinozaki
2010 Plant and Cell Physiology  
Recent remarkable innovations in platforms for omics-based research and application development provide crucial resources to promote research in model and applied plant species.  ...  A combinatorial approach using multiple omics platforms and integration of their outcomes is now an effective strategy for clarifying molecular systems integral to improving plant productivity.  ...  Center for their valuable suggestions and comments.  ... 
doi:10.1093/pcp/pcq027 pmid:20208064 pmcid:PMC2852516 fatcat:7kkmabdhpfer5a6b5b3pp6u4pe

Classification of brain tumours from MR spectra: the INTERPRET collaboration and its outcomes

Margarida Julià-Sapé, John R. Griffiths, Rosemary A. Tate, Franklyn A. Howe, Dionisio Acosta, Geert Postma, Joshua Underwood, Carles Majós, Carles Arús
2015 NMR in Biomedicine  
Marinette van de Graaf, Arend Heerschap and Des Watson for their comments which helped to improve this manuscript.  ...  The outcome was a client-server application called RADIONET, which was intended to provide a unified solution for the radiological examination process, with the spectroscopy as one of the modules of the  ...  THE ORIGINS OF INTERPRET Magnetic Resonance Spectroscopy (MRS) of cancers in the human body, which has been possible for 30 years (1), provides a unique and entirely non-invasive method for detecting and  ... 
doi:10.1002/nbm.3439 pmid:26768492 fatcat:mlunzuhhzfghzfyfhdht3wmav4

Application of evolutionary algorithms to optimise one- and two-dimensional gradient chromatographic separations

Bram Huygens, Kyriakos Efthymiadis, Ann Nowé, Gert Desmet
2020 Journal of Chromatography A  
to convergence to local optima for longer searches.  ...  enhance searches in the method development spaces of 1D- and 2D-chromatography.  ...  I like to thank numerous co-workers for their contribution to the research in Capillary GC and its pre-and post-column hyphenation and especially Frank David, Christophe Devos and Tatiana Cucu.  ... 
doi:10.1016/j.chroma.2020.461435 pmid:32822975 fatcat:43gcy57envdgnaywtb6zinhqoi

The Halogen Bond

Gabriella Cavallo, Pierangelo Metrangolo, Roberto Milani, Tullio Pilati, Arri Priimagi, Giuseppe Resnati, Giancarlo Terraneo
2016 Chemical Reviews  
The specific advantages brought up by a design based on the use of the halogen bond will be demonstrated in quite different fields spanning from material sciences to biomolecular recognition and drug design  ...  The halogen bond occurs when there is evidence of a net attractive interaction between an electrophilic region associated with a halogen atom in a molecular entity and a nucleophilic region in another,  ...  Chierotti, and co-workers through 1 H MAS and combined rotation and multiple-pulse spectroscopy (CRAMPS), 13 C and 15 N CP/MAS, and NQS spectral editing. 477 Larger 13 C shifts were observed for  ... 
doi:10.1021/acs.chemrev.5b00484 pmid:26812185 pmcid:PMC4768247 fatcat:5jswx3ctizdcncem7aaosxekbq

Forty-First Annual Meeting March 2-6, 1997 Ernest N. Morial Convention Center New Orleans, Louisiana. Wednesday Symposia and Posters, Part IV

1997 Biophysical Journal  
The gastric H+,Kt-ATPase is an a, p heterodimer which belongs to the P-type ATPase family. These ATPases are thought to share a common mechanism and a common structure.  ...  We recently used infrared spectroscopy in combination with a prteoytic approach to gain information on the structure of the membrane embedded part of the Hl,Kt-ATPase.  ...  with PFCs (10/e vhv) for up to 6 hr at 37°C, added at various fimepoints to a hypotonic saline solution chalenge, and then measured for hemoglobin release.  ... 
doi:10.1016/s0006-3495(97)78743-5 fatcat:j2mf5gwwijc43lzz7zpueyie4m

Thirty-third Annual Meeting February 12 - 16, 1989 Albert B. Sabin Convention Center Cincinnati, Ohio

1989 Biophysical Journal  
A model of competition between Ca and cAMP binding to the channel receptors successfully unifies the results.  ...  For this model, the Hill Plot indicates th+e is a stoichiometric ratio of ore+ for cAMP binding; one-to-one binding for Ca is assumed.  ...  at a high level for up to 9 hrs.  ... 
doi:10.1016/s0006-3495(89)82830-9 fatcat:55gtbim645elngo5olrt7ruq6y

Solids, liquids, and gases under high pressure

Ho-Kwang Mao, Xiao-Jia Chen, Yang Ding, Bing Li, Lin Wang
2018 Reviews of Modern Physics  
Pressure has long been recognized as a fundamental thermodynamic variable but its application was previously limited by the available pressure vessels and probes.  ...  X-ray absorption near edge spectroscopy for local electronic structure of d and f elements at high P 6. XES for high-P valence electronic band studies 7.  ...  Acknowledgements References Acknowledgements We thank Xing Wu for format editing. Comments from Freyja O'Toole and three anonymous reviewers improved the manuscript.  ... 
doi:10.1103/revmodphys.90.015007 fatcat:ay53r3kurrh7plw5md4weu5i3e

Talks [chapter]

2021 29th Annual Conference of the German Crystallographic Society, March 15–18, 2021, Hamburg, Germany  
Due to their specific peculiarities neutrons are a very useful probe for structural studies on various hot topics related to physics, chemistry and mineralogy.  ...  These properties apply in a similar way to its polarized sister diffractometer POLI, which is optimized for magnetic structure determinations.  ...  Our results unify the results of local probes and spectroscopy as applied to binary chalcogenides, and should inspire a re-examination of other highly anharmonic energy materials such as hybrid perovskites  ... 
doi:10.1515/9783110740172-002 fatcat:syvan5sfjnhyjoqyslbszdqrwi

Talks [chapter]

2021 29th Annual Conference of the German Crystallographic Society, March 15–18, 2021, Hamburg, Germany  
Due to their specific peculiarities neutrons are a very useful probe for structural studies on various hot topics related to physics, chemistry and mineralogy.  ...  These properties apply in a similar way to its polarized sister diffractometer POLI, which is optimized for magnetic structure determinations.  ...  Parallel detection allows to reprocess ROI of the spectra and also plot peak ratios thus providing versatile and robust tool for investigation of carbon crystallinity.  ... 
doi:10.1515/9783110740172-007 fatcat:2hqot5pxmbehplkc5gw7qfkn24

Twenty-Sixth Annual Meeting February 14–17, 1982 Sheraton Boston, Boston, Massachusetts

1982 Biophysical Journal  
A well defined, synthetic (AT)5 DNA decamer has been used to study by NMR the mode of binding and kinetics of binding of bis-amino acridine and bis-methidium spermine to DNA.  ...  Proton NMR spectroscopy reveals base-stacking interactions (from polymerization shifts, A6p) and furanose conformations (from J values), while P-31 data elucidates phosphate-backbone conformations.  ...  The interaction between Co-Zn RPase and ATP in the presence of DNA template was studied by NMR spectroscopy.  ... 
doi:10.1016/s0006-3495(82)84710-3 fatcat:sm2sibvq5fbkpkmzom4ejjhnfi

Thirty-second Annual Meeting 28 February - 3 March 1988 Phoenix Civic Plaza, Phoenix, Arizona

1988 Biophysical Journal  
The PLP form of the K258A mutant no longer functions as a transaminase. The PMP form of this mutant reacts with a-ketoglutarate to give the ketimine as a final stable product.  ...  Site-specific mutants have been prepared, designed to probe the mechanistic and specificity characteristics of the enzyme.  ...  TU-PM- We will also briefly indicate the applications of Fourier-transform Raman spectroscopy, a new technique, to biological materials.  ... 
doi:10.1016/s0006-3495(88)83099-6 fatcat:h75nsi27cncfffqnbfchrhu5ca

Adsorption and self-assembly of bio-organic molecules at model surfaces: A route towards increased complexity

Dominique Costa, Claire-Marie Pradier, Frederik Tielens, Letizia Savio
2015 Surface science reports  
The amino acidsstructure is simple enough to serve as a model for the chemisorption of biofunctional molecules, but their adsorption at surfaces has applications in surface functionalization, in enantiospecific  ...  Indeed an impressive number of studies exist (both experimental and -to a lesser extendtheoretical), which demonstrate the ability of molecular self-assembly to create different structural motifs in a  ...  Figure 87 .CP-MAS NMR in the carboxylate region of glycine/Al 2 O 3 deposited from a water solution at pH 6 (thin line: the signal at 160ppm is due to surface carbonates) and deposited from the gas phase  ... 
doi:10.1016/j.surfrep.2015.10.002 fatcat:lycdphcaybfnbi2thn4juvg4pu
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