Powered by OpenAIRE graph
Found an issue? Give us feedback
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ ZENODOarrow_drop_down
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Software . 2020
Data sources: Datacite
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Software . 2020
Data sources: ZENODO
addClaim

mrsimulator: v0.3.0: A fast solid-state NMR spectrum simulation library.

Authors: Srivastava, Deepansh; Venetos, Maxwell C.; Grandinetti, Philip J.; Dwaraknath, Shyam;

mrsimulator: v0.3.0: A fast solid-state NMR spectrum simulation library.

Abstract

Mrsimulator mrsimulator is an open-source python package for computing fast and versatile solid-state NMR simulator of one-dimensional static, MAS, and VAS spectra of nuclei experiencing chemical shift (nuclear shielding) and quadrupolar coupling interactions. The library is optimized for computing both crystalline and amorphous materials and is compatible with modern python packages, such as scikit-learn, Keras, etc. The core of the mrsimulator library is written in C, wrapped, and made available in python. What's new! ⭐ Improved simulation performance. ⭐. Removed the Dimension class and added a new Method class instead. New methods for simulating the NMR spectrum: BlochDecaySpectrum and BlochDecayCentralTransitionSpectrum. The Bloch decay spectrum method simulates all p=Δm=-1 transition pathways, while the Bloch decay central transition selective spectrum method simulates all transition pathways with p=Δm=-1 and d=0. New Isotope, Transition, and ZeemanState classes. Every class now includes a reduced_dict() method. The reduced_dict method returns a dictionary with minimal key-value pairs required to simulate the spectrum. Note, this may cause metadata loss, if any. Added a label and description attributes to the Site class. Added a new label attribute to the SpinSystem class. New SignalProcessor class for post-simulation signal processing. Improved usage of least-squares minimization using python LMFIT package. Added a new get_spectral_dimensions utility function to extract the spectral dimensions information from the CSDM object. Bug fixes Fixed bug resulting from the rotation of the fourth rank tensor with non-zero euler angles. Fixed bug causing a change in the spectral area as the sampling points change. Now the area is constant. Fixed bug resulting in an incorrect spectrum when non-coincidental quad and shielding tensors are given. Fixed bug causing incorrect generation of transition pathways when multiple events are present. Other changes Renamed the decompose attribute from the ConfigSimulator class to decompose_spectrum. The attribute is an enumeration with the following literals: none: Computes a spectrum which is an integration of the spectra from all spin systems. spin_system: Computes a series of spectra each corresponding to a single spin system. Renamed Isotopomer class to SpinSystem. Renamed isotopomers attribute from Simulator class to spin_systems. Renamed dimensions attribute from Simulator class to methods. Changed the default value of name and description attribute from the SpinSystem class from "" to None.

Related Organizations
Keywords

ss-nmr, spinning sidebands, NMR spectroscopy, nmr spectrum, quadupolar, simulation, nuclear shielding, csa

  • BIP!
    Impact byBIP!
    selected citations
    These citations are derived from selected sources.
    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    0
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    Average
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    Average
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    Average
    OpenAIRE UsageCounts
    Usage byUsageCounts
    visibility views 7
  • 7
    views
    Powered byOpenAIRE UsageCounts
Powered by OpenAIRE graph
Found an issue? Give us feedback
visibility
selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
views
OpenAIRE UsageCountsViews provided by UsageCounts
0
Average
Average
Average
7