Data files

Description

The location of data files is specified within experiment files. Data files typically have three columns containing the following information:

Experiment type	First column	Second column	Third column
CEST / D-CEST / cos-CEST	Offset (Hz)	Intensity	Uncertainty
CPMG	Number of cycles	Intensity	Uncertainty
Relaxation	Delay (s)	Intensity	Uncertainty

Data files are peak intensity tables that can be obtained from the output of many peak fitting programs, such as the autoFit subroutine in the NMRPipe program.

Example

CEST

./Data/30Hz/F52N-H.out

# Offset (Hz)        Intensity    Uncertainty
   -2.000e+04    2.5352430e+07  7.5500000e+04
   -4.000e+02    1.7378230e+07  7.5500000e+04
   -3.500e+02    1.7043830e+07  7.5500000e+04
   -3.000e+02    1.5819080e+07  7.5500000e+04
   -2.500e+02    8.8238340e+06  7.5500000e+04
   -2.000e+02    3.0651600e+06  7.5500000e+04
   -1.500e+02    1.4991090e+07  7.5500000e+04
   -1.000e+02    1.6768950e+07  7.5500000e+04
   -5.000e+01    1.7215280e+07  7.5500000e+04
    0.000e+00    1.7636170e+07  7.5500000e+04
    5.000e+01    1.7612980e+07  7.5500000e+04
    1.000e+02    1.7666720e+07  7.5500000e+04
    1.500e+02    1.7694720e+07  7.5500000e+04
    2.000e+02    1.7692340e+07  7.5500000e+04
    2.500e+02    1.7747680e+07  7.5500000e+04
    3.000e+02    1.7633460e+07  7.5500000e+04
    3.500e+02    1.7461530e+07  7.5500000e+04
    4.000e+02    1.7377560e+07  7.5500000e+04

CPMG

./Data/800MHz/G39N-H.out

#    ncyc_cp        Intensity      Esd(Int.)
   0.000e+00    1.2584470e+07  9.8068130e+03
   4.000e+01    9.1841462e+06  9.8068130e+03
   1.000e+00    6.7679280e+06  9.8068130e+03
   3.600e+01    9.0545262e+06  9.8068130e+03
   2.000e+00    6.7616357e+06  9.8068130e+03
   3.200e+01    8.8758267e+06  9.8068130e+03
   3.000e+00    6.7377252e+06  9.8068130e+03
   3.000e+01    8.7499820e+06  9.8068130e+03
   4.000e+00    6.8950311e+06  9.8068130e+03
   2.800e+01    8.6316880e+06  9.8068130e+03
   5.000e+00    6.8094567e+06  9.8068130e+03
   2.600e+01    8.5410798e+06  9.8068130e+03
   6.000e+00    6.6798367e+06  9.8068130e+03
   2.400e+01    8.4227858e+06  9.8068130e+03
   7.000e+00    6.6458586e+06  9.8068130e+03
   2.200e+01    8.2566708e+06  9.8068130e+03
   8.000e+00    6.7125563e+06  9.8068130e+03
   2.000e+01    8.0012060e+06  9.8068130e+03
   9.000e+00    6.6949380e+06  9.8068130e+03
   1.800e+01    7.8099221e+06  9.8068130e+03
   1.000e+01    6.7440175e+06  9.8068130e+03
   1.600e+01    7.5330637e+06  9.8068130e+03
   1.100e+01    6.8925142e+06  9.8068130e+03
   1.400e+01    7.2436209e+06  9.8068130e+03
   1.200e+01    6.9504028e+06  9.8068130e+03
   1.000e+00    6.8107152e+06  9.8068130e+03
   4.000e+01    9.1904384e+06  9.8068130e+03
   2.000e+00    6.7855462e+06  9.8068130e+03
   3.600e+01    9.0104805e+06  9.8068130e+03

Relaxation

./Data/800MHz/S5N-H.out

#  Times (s)        Intensity      Esd(Int.)
   5.000e-02    9.2822624e+05  1.0000000e+04
   1.000e-01    8.6879557e+05  1.0000000e+04
   1.500e-01    7.8922229e+05  1.0000000e+04
   2.000e-01    7.7218645e+05  1.0000000e+04
   2.500e-01    6.8675373e+05  1.0000000e+04
   3.000e-01    6.4862935e+05  1.0000000e+04
   3.500e-01    6.1765521e+05  1.0000000e+04
   4.000e-01    5.5875618e+05  1.0000000e+04
   4.500e-01    5.2201228e+05  1.0000000e+04
   5.000e-01    4.8749523e+05  1.0000000e+04

note

The input data files for shift_experiments have special format, refer to the Shifts/ example under examples/Combinations/ to learn how to create data files for shift_experiments.