¹⁵N CEST with ¹H CW decoupling

Module name

"cest_15n_cw"

Description

Analyzes chemical exchange in the presence of ¹H CW decoupling during the CEST block. Magnetization evolution is calculated using the (15n)×(15n), two-spin matrix, where n is the number of states:

{ Ix(a), Iy(a), Iz(a), Sx(a), IxSx(a), IySx(a), IzSx(a), Sy(a), IxSy(a), IySy(a), IzSy(a), Sz(a), IxSz(a), IySz(a), IzSz(a), Ix(b), Iy(b), Iz(b), Sx(b), IxSx(b), IySx(b), IzSx(b), Sy(b), IxSy(b), IySy(b), IzSy(b), Sz(b), IxSz(b), IySz(b), IzSz(b), ... }

Reference

• G. Bouvignies, and L.E. Kay. J. Phys. Chem. B 116, 14311-14317 (2012)

Example

An example for studying ¹⁵N-labeled sample is available here.

Sample configuration file

experiment.toml

## This is a sample configuration file for the module 'cest_15n_cw'

[experiment]

## Name of the chemex module corresponding to the experiment
name = "cest_15n_cw"

## CEST relaxation delay, in seconds
time_t1 = 0.5

## Position of the ¹⁵N carrier during the CEST period, in ppm
carrier = 118.0

## B1 radio-frequency field strength, in Hz
b1_frq = 25.0

## B1 inhomogeneity expressed as a fraction of 'b1_frq'. If set to "inf",
## a faster calculation takes place assuming full dephasing of the
## magnetization components orthogonal to the effective field.
## [optional, default: 0.1]
# b1_inh_scale = 0.1

## Number of points used to simulate B1 inhomogeneity, the larger
## the longer the calculation. [optional, default: 11]
# b1_inh_res = 11

## Position of the ¹H carrier during the ¹H CW decoupling, in ppm
carrier_dec = 8.3

## B1 radio-frequency field strength of the ¹H CW decoupling, in Hz
b1_frq_dec = 1000.0

## State of the observed resonance [optional, default: "a"]
# observed_state = "a"

[conditions]

## ¹H Larmor frequency, in MHz
h_larmor_frq = 800.0

## Sample temperature, in Celsius [optional, depending on the kinetic model]
# temperature = 25.0

## Protein concentration, in M [optional, depending on the kinetic model]
# p_total = 500.0e-6

## Ligand concentration, in M [optional, depending on the kinetic model]
# l_total = 50.0e-6

## Labeling scheme of the sample, for deuterated samples "2H" should
## be used to obtain accurate initial estimates of relaxation rates
## based on model-free parameters, for uniformly ¹³C-labeled samples "13C"
## should be used to account for 1JCC properly [optional, default: []]
# label = ["2H", "13C"]

[data]

## Directory containing the profiles [optional, default: "./"]
# path = "./"

## Option defining how intensity uncertainties are estimated.
## "file": uncertainties are taken from the profile files
## "scatter": uncertainties are calculated from the baseline
## [optional, default: "file"]
# error = "file"

## List of offsets relative to the main resonance position
## (nu) and bandwidths (delta_nu) defining regions where
## points are excluded from the calculation (nu +/- 0.5 * delta_nu),
## both are in Hz [optional, default: [[0.0, 0.0]] ]
# filter_offsets = [
#   [0.0, 0.0],
# ]

  ## List of the profile names and their associated filenames.
  ## The name of the spin systems should follow the Sparky-NMR
  ## conventions.
  [data.profiles]
  G2N-HN = "G2N-HN.out"
  H3N-HN = "H3N-HN.out"
  K4N-HN = "K4N-HN.out"
  S5N-HN = "S5N-HN.out"
  L6N-HN = "L6N-HN.out"