scholarly journals An R-Package for the Deconvolution and Integration of 1D NMR Data: MetaboDecon1D

Metabolites ◽  
2021 ◽  
Vol 11 (7) ◽  
pp. 452
Author(s):  
Martina Häckl ◽  
Philipp Tauber ◽  
Frank Schweda ◽  
Helena U. Zacharias ◽  
Michael Altenbuchinger ◽  
...  
Keyword(s):  
Biological Sample ◽  
Biological Fluids ◽  
Quantitative Description ◽  
R Package ◽  
Quantitative Information ◽  
Signal Identification ◽  
One Dimensional ◽  
Lorentzian Line ◽  
Line Shapes ◽  
Nmr Data

NMR spectroscopy is a widely used method for the detection and quantification of metabolites in complex biological fluids. However, the large number of metabolites present in a biological sample such as urine or plasma leads to considerable signal overlap in one-dimensional NMR spectra, which in turn hampers both signal identification and quantification. As a consequence, we have developed an easy to use R-package that allows the fully automated deconvolution of overlapping signals in the underlying Lorentzian line-shapes. We show that precise integral values are computed, which are required to obtain both relative and absolute quantitative information. The algorithm is independent of any knowledge of the corresponding metabolites, which also allows the quantitative description of features of yet unknown identity.

Laser Velocimeter Measurements in Highly Turbulent Recirculating Flows

1984 ◽  
Vol 106 (2) ◽  
pp. 173-180 ◽  
Author(s):  
W. H. Stevenson ◽  
H. D. Thompson ◽  
R. R. Craig
Keyword(s):  
Turbulent Flows ◽  
Turbulence Model ◽  
Quantitative Description ◽  
Sudden Expansion ◽  
Laser Doppler Velocimeter ◽  
Bias Error ◽  
Mean Velocity ◽  
One Dimensional ◽  
Numerical Predictions ◽  
Velocity Bias

This paper presents the results of an extensive study of subsonic separated flows using a laser Doppler velocimeter. Both a rectangular rearward facing step and cylindrical (axisymmetric) sudden expansion geometry were studied. The basic objectives were to resolve the question of whether a velocity bias error does, in fact, occur in LDV measurements in highly turbulent flows of this type and, if so, how it may be eliminated; map the velocity field (mean velocity, turbulence intensity, Reynolds stress, etc.) including the entire recirculation zone; and compare experimental results with numerical predictions based on the k-ε turbulence model. Measurements were carried out using a one-dimensional LDV operating in forward scatter with signal processing by means of a commercial counter-type processor. Results obtained show that velocity bias does occur in turbulent flows and that it can be overcome by proper data acquisition procedures. The results also indicate that the important mean velocity and turbulence quantities can be obtained with reasonable accuracy using a one-dimensional LDV system. Although the k-ε turbulence model provides a good qualitative picture of the flow field, it does not yield a completely adequate quantitative description. Results obtained here illustrate the discrepancies to be expected and provide a basis for further model development.

scholarly journals Magnetic Structure of Ion-Beam Imprinted Stripe Domains Determined by Neutron Scattering

Nanomaterials ◽  
2020 ◽  
Vol 10 (4) ◽  
pp. 752 ◽  
Author(s):  
Thomas Saerbeck ◽  
Henning Huckfeldt ◽  
Boris P. Toperverg ◽  
Arno Ehresmann
Keyword(s):  
Magnetic Structure ◽  
Layer Structure ◽  
Ion Beam ◽  
Quantitative Description ◽  
Magnetic Layer ◽  
Magnetic Domain ◽  
Quantitative Information ◽  
Magnetic Vector ◽  
Stripe Domain ◽  
Magnetization Direction

We present a detailed analysis of the in-plane magnetic vector configuration in head-to-head/tail-to-tail stripe domain patterns of nominal 5 μm width. The patterns have been created by He-ion bombardment induced magnetic patterning of a CoFe/IrMn3 exchange bias thin-film system. Quantitative information about the chemical and magnetic structure is obtained from polarized neutron reflectometry (PNR) and off-specular scattering (OSS). The technique provides information on the magnetic vector orientation and magnitude along the lateral coordinate of the sample, as well as the chemical and magnetic layer structure as a function of depth. Additional sensitivity to magnetic features is obtained through a neutron wave field resonance, which is fully accounted for in the presented analysis. The scattering reveals a domain width imbalance of 5.3 to 3.7 μm of virgin and bombarded stripes, respectively. Further, we report that the magnetization in the bombarded stripe significantly deviates from the head-to-head arrangement. A domain wall of 0.6 μm with homogeneous magnetization direction is found to separate the two neighboring domains. The results contain detailed information on length scales and magnetization vectors provided by PNR and OSS in absolute units. We illustrate the complementarity of the technique to microscopy techniques for obtaining a quantitative description of imprinted magnetic domain patterns and illustrate its applicability to different sample systems.

The Second Moments of the Line Shapes of Multiple Quantum NMR Coherences in One-Dimensional Systems

2018 ◽  
Vol 127 (3) ◽  
pp. 532-538 ◽  
Author(s):  
G. A. Bochkin ◽  
S. G. Vasil’ev ◽  
I. D. Lazarev ◽  
E. B. Fel’dman
Keyword(s):  
Multiple Quantum ◽  
One Dimensional ◽  
Line Shapes ◽  
Second Moments ◽  
Multiple Quantum Nmr

Relation between the NMR data and the pseudorotational free-energy profile for oxolane

2019 ◽  
Vol 18 (02) ◽  
pp. 1950012 ◽  
Author(s):  
Wojciech Plazinski ◽  
Karolina Gaweda ◽  
Anita Plazinska
Keyword(s):  
Free Energy ◽  
Quantitative Description ◽  
Coupling Constants ◽  
Biologically Relevant ◽  
Dna And Rna ◽  
Energy Profiles ◽  
Nmr Data ◽  
Biologically Relevant Molecules ◽  
Dynamics Simulations ◽  
Two State Model

The conformation of five-membered furanose rings is a crucial issue for the structural analysis of many biologically-relevant molecules, including DNA and RNA. Oxolane can be treated as a prototypical furanose, composed only of saturated unsubstituted ring. In spite of its structural simplicity, providing the accurate quantitative description of the oxolane conformational features remains a great challenge for both the experimental and theoretical techniques. Here we show the method of recovering the free-energy profiles describing the conformational equilibrium in the oxolane ring (i.e. pseudorotation) based on the experimentally-inferred NMR data ([Formula: see text] coupling constants). The results remain in agreement with the quantum-mechanical-based molecular dynamics simulations and emphasize the large contributions of all ring conformers, even those located at the free-energy barriers. This includes the significant populations of limiting 3T2/2T3 and OE/EO shapes. Our findings provide another example of a poor applicability of the two-state model, which is routinely applied to analyze the NMR data in terms of population of different ring conformers.

The Molecular Structure of Allenes and Ketenes, XI Semiempirical Calculations of 1H-Chemical Shifts of Allenes

1977 ◽  
Vol 32 (11) ◽  
pp. 1296-1303 ◽  
Author(s):  
W. Runge
Keyword(s):  
Molecular Structure ◽  
Boundary Conditions ◽  
Chemical Shifts ◽  
Quantitative Description ◽  
Algebraic Model ◽  
Coupling Constants ◽  
Semiempirical Calculations ◽  
Proton Coupling ◽  
Nmr Data ◽  
Proton Chemical Shifts

A comparison between calculated and observed values demonstrates that “ansätze” derived from an algebraic model in connection with appropriate boundary conditions are able to account for a quantitative description of the proton chemical shifts of allenes.Correlations of the proton chemical shifts with other NMR data, such as 13C-chemical shifts and one-bond carbon-proton coupling constants, reveal some insigths into the nature of the 1H substituent chemical shifts of alienes.

Analysis of line shapes and strong coupling with intersubband transitions in one-dimensional metallodielectric photonic crystal slabs

2012 ◽  
Vol 85 (3) ◽  
Author(s):  
Simone Zanotto ◽  
Riccardo Degl'Innocenti ◽  
Lucia Sorba ◽  
Alessandro Tredicucci ◽  
Giorgio Biasiol
Keyword(s):  
Photonic Crystal ◽  
Strong Coupling ◽  
Intersubband Transitions ◽  
One Dimensional ◽  
Line Shapes ◽  
Photonic Crystal Slabs

The Dynamics Model Analysis of Drying Process in Gelcasting Method

2014 ◽  
Vol 1025-1026 ◽  
pp. 366-371
Author(s):  
Xiao Long Zhang ◽  
Bo Li ◽  
Jun Xian Ye ◽  
Ji Zhou
Keyword(s):  
Qualitative Analysis ◽  
Dynamic Model ◽  
Quantitative Description ◽  
Drying Shrinkage ◽  
Evaporation Process ◽  
Drying Process ◽  
Dynamics Model ◽  
One Dimensional ◽  
Ceramic Components ◽  
The One

<span><span lang="DE">Gelcasting is a widely<br />used method for manufacturing ceramic components. Currently the research on drying process is limited to qualitative analysis for drying process. In order to reveal the mechanism of the gelcast bisque’s drying process, the one-dimensional dynamics model for drying process has been formulated, based on the microscopic quantitative description of the evaporation process and mass transferring process through the gelcast bisque. Then the model has been modified with the consideration of the capillarity effect and the bisque’s drying shrinkage influence. By comparing with the experimental results the one-dimensional dynamic model of drying process can be proved to accurately describe the bisque’s drying process.</span>

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