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Related Concept Videos

2D NMR: Overview of Heteronuclear Correlation Techniques01:18

2D NMR: Overview of Heteronuclear Correlation Techniques

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Heteronuclear correlation spectroscopy is an analytical technique that investigates the coupling between different types of nuclei, often a proton and an X-nucleus, such as carbon-13 or nitrogen-15. This method is commonly used in nuclear magnetic resonance (NMR) spectroscopy to gain insights into complex chemical compounds' structural and compositional aspects. A typical heteronuclear correlation spectrum displays X-nucleus chemical shifts on one axis and a proton spectrum on the other...
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Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule01:10

Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule

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In the AX proton spin system, proton A can sense the two spin states of a coupled proton X, resulting in a doublet NMR signal with two peaks of equal (1:1) intensity. When proton A is coupled to two equivalent protons (AX2 spin system), the spin states of each X can be aligned with or against the external field, creating three possible scenarios. This results in a 1:2:1  triplet signal, where the central peak corresponds to the chemical shift of A and is twice as large or intense as the...
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Aliasing01:18

Aliasing

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Accurate signal sampling and reconstruction are crucial in various signal-processing applications. A time-domain signal's spectrum can be revealed using its Fourier transform. When this signal is sampled at a specific frequency, it results in multiple scaled replicas of the original spectrum in the frequency domain. The spacing of these replicas is determined by the sampling frequency.
If the sampling frequency is below the Nyquist rate, these replicas overlap, preventing the original...
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2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)01:19

2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)

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Heteronuclear single-quantum correlation spectroscopy (HSQC) is a 2D NMR technique that reveals one-bond correlations between hydrogen and a heteronucleus. The HSQC experiment is similar to the heteronuclear correlation experiment (HETCOR) but is more sensitive. In the HSQC spectrum, the proton chemical shift is plotted on the horizontal F2 axis, while the 13C chemical shift is plotted on the vertical F1 axis. The corresponding proton and 13C spectra are also shown. The HSQC contour plot does...
977
NMR Spectrometers: Resolution and Error Correction01:14

NMR Spectrometers: Resolution and Error Correction

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When magnetic nuclei in a sample achieve resonance and undergo relaxation, the signal detected in NMR is an approximately exponential free induction decay. Fourier transform of an exponential decay yields a Lorentzian peak in the frequency domain. Lorentzian peaks in an NMR spectrum are defined by their amplitude, full width at half maximum, and position, where the peak width is governed by the spin-spin relaxation time alone. In real experiments, however, the applied magnetic field is rendered...
791
Two-Dimensional (2D) NMR: Overview01:12

Two-Dimensional (2D) NMR: Overview

930
The 1D NMR spectrum of large and complex molecules like natural products has complicated splitting patterns and overlapping signals, which can be easily interpreted using 2-dimensional (2D) NMR. Unlike 1D NMR, 2D NMR has two frequency axes that provide the coupling information between the nucleus A and nucleus B in a molecule. The process from which 2D spectra are obtained has four steps.
The first step is the preparation period, during which nucleus A is excited with a radiofrequency pulse....
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Reproducible Spectrum and Hyperspectrum Data Analysis Using NeXL.

Nicholas W M Ritchie1

  • 1Materials Measurement Science Division, National Institute of Standards and Technology, Gaithersburg, MD20899-8371, USA.

Microscopy and Microanalysis : the Official Journal of Microscopy Society of America, Microbeam Analysis Society, Microscopical Society of Canada
|March 2, 2022
PubMed
Summary
This summary is machine-generated.

NeXL is a Julia package collection for X-ray microanalysis data processing. It enhances scientific reproducibility by providing tools for data analysis and ensuring results are verifiable.

Keywords:
EDShyperspectrumquantificationreproduciblesoftware

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Area of Science:

  • Materials Science
  • Analytical Chemistry
  • Computational Science

Background:

  • X-ray microanalysis generates complex datasets requiring specialized processing.
  • Ensuring reproducibility in scientific data analysis is crucial for validation and trust.
  • Existing tools may lack integration or comprehensive features for reproducible workflows.

Purpose of the Study:

  • Introduce NeXL, a suite of Julia packages for X-ray microanalysis.
  • Demonstrate NeXL's capabilities for reproducible data processing and analysis.
  • Highlight the importance of data availability and analysis reproducibility in scientific research.

Main Methods:

  • Development of NeXL packages: NeXLCore, NeXLMatrixCorrection, NeXLSpectrum.
  • Integration with Julia's data science ecosystem (DataFrames, Gadfly).
  • Utilizing DrWatson for creating reproducible analysis environments.

Main Results:

  • NeXL provides essential functionalities for atomic physics, matrix correction, and spectrum analysis.
  • The framework facilitates the creation of reproducible microanalysis workflows.
  • Examples demonstrate NeXL's application in generating verifiable scientific results.

Conclusions:

  • NeXL offers a robust and integrated solution for X-ray microanalysis data processing.
  • The framework significantly contributes to achieving higher standards of scientific reproducibility.
  • Adoption of NeXL can advance the reliability and transparency of microanalysis research.