NMR frequency calculator for the NSL
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README.md

Analyzing Magnet NMR Utility

Calculates the NMR frequency for a given isotope with a given charge state at a given energy. Designed for use at the Notre Dame Nuclear Structure Laboratory. Uses the Atomic Mass Tables by Audi, Wapstra, and Thibault (Nuc. Phys. A 729 (2003) 337-676). Supports both frequency-from-energy and energy-from-frequency calculations.

When calculating, the user inputs a combination of isotope, charge state, beam energy, and frequency for the desired output. Depending on the options selected, the program either performs the desired calculation or informs the uer that the specific combinations are not usable.

The program defaults to selecting Hydrogen-1 and charge state +1 to ease calculations for using proton beams. If no options are present, the help information is printed.

The program also includes a basic isotope lookup (for mass and Z) by only using the isotope tag. All isotopes included are stable or near stability and frequently encountered at the Nuclear Science Lab at Notre Dame.

Installing

If desired, you can install this package through the standard

$ python3 setup.py install [--user]

where you may also use python for 2.X support and install on a per-user basis if desired. You will need setuptools installed in your environment. You may also run the package as a module with the same arguments from the base directory (NMRpy if cloned) with

$ python3 -m nmrfreq [arguments]

In the examples below, assume that the package is installed.

Options

  • -h, --help Prints the help screen.

  • -v, --version Prints version number and date of last update.

  • -i, --iso Selects an isotope. Defaults to Hydrogen-1 (H1) if none selected and at least one other option present.

  • -q CHARGE, --charge CHARGE Defines the desired charge state for the calculation. If none is given the default is +1.

    You can select multiple charge states to calculate with by listing them after the -q option, and each calculation will be displayed one after the other. The output will automatically be from smallest to largest charge state.

  • -e ENERGY, --energy ENERGY Selects an energy to determine an NMR frequency for. Cannot be combined with selecting a frequency.

    Either a single energy or a range of energies may be selected. When using a range, you supply three values: the starting energy, the ending energy, and the size of the energy step you'd like to take.

    Note: the energy step must be smaller than your starting value. If you are not getting the results you expect for a range calculation, this may be the case.

  • -f FREQ, --frequency FREQ Selects a frequency to use when determining the beam energy. Cannot be combined with selecting an energy.

  • -g FIELD, --field FIELD Selects a field strength in Gauss to use to determine the beam energy. Cannot be combined with selecting an energy.

Defaults

Since many working groups use protons, this code makes it easy to get the required values with a minimum of typing. For a single proton, you can call

$ nmrfreq [-e [ENERGY [ENERGY ...]] | -f FREQ]

to get the energy/frequency output for protons.

Examples

Alpha-particles with lab energy 7.5 MeV

$ nmrfreq -i he4 -q 2 -e 7.5

Isotope: HE4 (Z = 2, mass = 4.00260325 amu), Charge State: +2    K = 129.88

         NMR FREQUENCY: 16.495194 MHz
         BEAM ENERGY:    7.500000 MeV

Protons for a set of activation measurements

$ nmrfreq -e 6 9 1

Isotope: H1 (Z = 1, mass = 1.00782503 amu), Charge State: +1    K = 129.88

  ENERGY  FREQUENCY   ENERGY  FREQUENCY   ENERGY  FREQUENCY   ENERGY  FREQUENCY
--------------------------------------------------------------------------------
   6.000  14.822732    7.000  16.014629    8.000  17.124901    9.000  18.168516

Sulfer-33 over a range of energies

$ nmrfreq -i s33 -q 7 -e 50 60 0.5

Isotope: S33 (Z = 16, mass = 32.97145876 amu), Charge State: +7    K = 129.88

  ENERGY  FREQUENCY   ENERGY  FREQUENCY   ENERGY  FREQUENCY   ENERGY  FREQUENCY
--------------------------------------------------------------------------------
  50.000  34.922069   53.000  35.955347   56.000  36.959847   59.000  37.937853
  50.500  35.096387   53.500  36.124697   56.500  37.124631   59.500  38.098423
  51.000  35.269847   54.000  36.293259   57.000  37.288689   60.000  38.258321
  51.500  35.442461   54.500  36.461044   57.500  37.452031                     
  52.000  35.614241   55.000  36.628064   58.000  37.614666                     
  52.500  35.785199   55.500  36.794328   58.500  37.776604