Pure in-phase ¹⁵N DANTE-CEST

Module name

"dcest_15n"

Description

Analyzes chemical exchange in the presence of ¹H composite decoupling during the D-CEST block. This keeps the spin system purely in-phase throughout, and is calculated using the (3n)×(3n), single-spin matrix, where n is the number of states:

{ Ix(a), Iy(a), Iz(a), Ix(b), Iy(b), Iz(b), ... }

References

• T. Yuwen, L.E. Kay, and G. Bouvignies. ChemPhysChem 19, 1707-1710 (2018)
• T. Yuwen, A. Bah, Brady, F. Ferrage, G. Bouvignies, and L.E. Kay. J. Phys. Chem. B 122, 11206-11217 (2018)

Examples

• An example for studying a two-state exchange system is given here.
• An example for studying a three-state exchange system is given here.
• An example for H/D solvent exchange measurement using ¹⁵N D-CEST can be found here.

Sample configuration file

experiment.toml

## This is a sample configuration file for the module 'dcest_15n'

[experiment]

## Name of the chemex module corresponding to the experiment
name = "dcest_15n"

## CEST relaxation delay, in seconds
time_t1 = 0.5

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

## Pulse width of a 90 pulse at the power used during the DANTE, in seconds
pw90 = 45e-6

## DANTE "spectral width", in Hz
sw = 800.0

## 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

## Equilibration delay at the end of the CEST period, in seconds
## [optional, default: 0.0]
# time_equil = 0.0

## 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

## The amount of D2O in the sample, in mass fraction
## [optional, only used for HD exchange measurement]
# d2o = 0.1

## 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 = "G2N-HN.out"
  H3N = "H3N-HN.out"
  K4N = "K4N-HN.out"
  S5N = "S5N-HN.out"
  L6N = "L6N-HN.out"