Virtual Spectrometer Sample File
The following is an example of a text file which is a "virtual NMR sample", which is read by Virtual Spectrometer when acquisition is initiated. It specifies several parameters of the sample and contains a list of NMR frequencies and their intensities.
Sample files for input into the Virtual Spectrometer are most easily created from within the NUTS simulation subroutine. This subroutine allows input of chemical shifts and coupling constants corresponding to real NMR data and calculates the NMR spectrum. The result of the calcualtion is a list of frequency and intensity values. This list can be saved as a text file which also includes several parameters which define characteristics of the sample and the spectrometer, specified with keywords, which the Virtual Spectrometer reads.
The components of the file that the Virtual Spectrometer reads are Spectrometer Frequency, PW90, Concentration, EBsensitivity, Intensity_Per_Spin (used to adjust for the arbitrary intensities created by the NS routine), plus frequency (in Hz) and intensity for each peak. If the parameter values are not present in the file, the program will use default settings.
NUTSsimulation Sample Name = Unknown #1 Spectrometer Frequency = 300.149994 MHz Concentration = 5.0 EBsensitivity = 120.0 PW90 = 10.0 Intensity_per_spin = 31.9870 Number Transitions(Hz) Transitions(PPM) Intensities 1 2101.0503 7.0000 32.000 2 786.4559 2.6202 3.779 3 786.2332 2.6195 3.785 4 778.6384 2.5942 3.918 5 778.5466 2.5939 3.921 6 778.4114 2.5934 7.773 7 778.3357 2.5932 7.852 8 770.7247 2.5678 4.067 9 770.6700 2.5676 4.069 10 770.5101 2.5671 8.147 11 770.4384 2.5668 8.151 12 762.7601 2.5413 4.227 13 762.5414 2.5405 4.234 14 359.1456 1.1966 6.234 15 359.0011 1.1961 12.454 16 358.8564 1.1956 6.221 17 351.1756 1.1700 23.999 18 351.0389 1.1695 23.974 19 343.3527 1.1439 5.785 20 343.2066 1.1435 11.558 21 343.0524 1.1429 5.773 End NUTS Simulation File
Last updated 2/14/99.