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LinearShimDB: A subset of the NMR magnet shimming database ShimDB

Becker, Moritz


Zugehörige Institution(en) am KIT Institut für Mikrostrukturtechnik (IMT)
Publikationstyp Forschungsdaten
Publikationsdatum 08.11.2021
Erstellungsdatum 31.10.2021
Identifikator DOI (KIT): 10.5445/IR/1000139569
KITopen-ID: 1000139569
Embargofrist Die Forschungsdaten sind ab dem 01.07.2022 frei zugänglich.
Lizenz Creative Commons Namensnennung – Weitergabe unter gleichen Bedingungen 4.0 International
Liesmich

LinearShimDB: A subset of the NMR magnet shimming database ShimDB

LinearShimDB is a subset of the NMR magnet shimming database ShimDB and contains over 9000 instances. Data is acquired on a Spinsolve 80 Carbon spectrometer (Magritek GmbH, Aachen, Germany, www.magritek.com) using a water solution with CuSO4 (5mmol/L).

LinearShimDB is part of "Deep Regression with Ensembles enables Fast, First-Order Magnet Shimming in NMR" by M. Becker et al. [1].

The acquisition procedure was as follows. The manufacturer's automated shimming technique, based on the downhill simplex method, was used to obtain a reference spectrum of decent quality. Then, all shim values except the three linear shims X, Y and Z were set to zero. The resulting spectrum and corresponding shim settings were used as the reference values. The database parameters were obtained by relative offsets from the reference shim values in a range R with stepsize s, in a grid-like manner. For each combination, the raw FID, acquisition parameters, and the shim values were stored.

Topic Parameter Value
Characteristics Nr. Spectra 9261
Shim range R +/- 10000
Step size s 1000
Shims X,Y,Z
Acquisition parameters Nucleus 1H
Bandwidth 20kHz
Points 32768
Dwell time 50us
Repetition time 2000ms
Filter No
Phase correction Autophase

We strongly encourage researchers to extend ShimDB with their own subsets to stimulate developments. We offer to include raw data or links to your publications into ShimDB.

Files format

Each folder in LinearShimDB contains the following files:

  • data.1d -> the raw FID.
  • shims.par -> Shim values, where only linear shims are non-zero.
  • acqu.par -> Acquisition parameters.
  • proc.par -> Processing parameters.

The LinearShimDB root folder also contains the reference starting shims (ReferenceShims.par).

Data loading

We deliver a python script utils_IO.py alongside ShimDB to easily load the database into numpy array structure using the nmrglue packages[2].

The following python libraries and packages are required: os, numpy, glob, nmrglue (>= v0.9.dev0)

References

[1] M. Becker, M. Jouda, A. Kolchinskaya, J.G. Korvink, Deep Regression with Ensembles enables Fast, First-Order Magnet Shimming in NMR, submitted for review
[2] J.J. Helmus, C.P. Jaroniec, Nmrglue: An open source Python package for the analysis of multidimensional NMR data, J. Biomol. NMR 2013, 55, 355-367, http://dx.doi.org/10.1007/s10858-013-9718-x

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