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Table 1 General functions in the proposed SpinSPJ scripting system

From: SpinSPJ: a novel NMR scripting system to implement artificial intelligence and advanced applications

Function name

Description

Example

Instrument control

  

aij(n)

Inject a sample, The sample number is “n”

aij(2)

alock()

Lock the field automatically

alock()

stm(nucleus)

Automatic tuning and matching

stm('H1')

smartmapshim()

Create a gradient shim map and perform the shimming

smartmapshim()

smartshim()

Perform the gradient shimming using the existing field map

smartshim()

searchshim(algorithm, evaluation, channels, iteration)

Searching for better shim values with an algorithm

searchshim('simplex', 'FIDArea', 'z1-z2', 50)

vartemp(target, timeout)

Vary temperature to “target” celsius degree within “timeout” seconds

vartemp(35.5, 240)

spin(target, timeout)

Rotate the sample with the spin rate of “target” Hz within “timeout” seconds

spin(20, 200)

setshimvalue(channel, value)

Set the shim value of shim coil in “channel”

setshimvalue('z1', 1000)

go()

Start the data acquisition

go()

Data processing

  

setactws(path)

Set the active workspace

setactws('D:/1.nmr')

setparam(name, value)

Set the value of parameter of the active workspace

setparam('ns', 4)

getfid(path)

Get the FID data of the workspace whose storage path is “path”

getfid('D:/1.nmr')

getspec(path)

Get the spectrum data of the workspace whose storage path is “path”

getspec('D:/1.nmr')

setspec(path, data)

Set the spectrum data of the workspace whose storage path is “path”

setspec('D:/1.nmr', data)

wft()

Perform the data processing with weighting and Fourier transform

wft()

Original CPython libraries

  

np.multiply(a, b)

Matrix multiplication

np.multiply(a, b)

np.median(a)

Compute median of an array

np.median(a)

plt.plot(x, y)

Draw a curve

plt.plot(x, y)

scipy.optimize.curve_fit (func, x, y)

Compute curve fitting

scipy.optimize.curve_fit(func, x, y)