This popup allows the user to edit various details and parameters of the spectra within the current project.
The Spectra tab provides a table with general information about the spectra in the Analysis project:
The Experiments: Edit Spectra popup (Spectra)
Contains general information about the spectra in the project.
The spectrum number.
The name of the experiment used to generate the spectrum data.
The name of the spectrum.
Number of dimensions of the spectrum.
The currently active peaklist. The active peaklist is the list to which new picked peaks are added, from which peaks can be selected, deleted etcetera.Â
The total number of peaklists defined for this spectrum.
The relative intensity scale of a spectrum. This option affects the contours of the spectrum and thus the peak picking parameters.Â
The estimated noise level of the spectrum.
Shows the data type of the spectrum, e.g. raw data or processed data.
Indicates whether it is a simulated spectrum or not.
The location of the spectrum data file.Â
This Tab allows the user to view and edit the settings for the appearance of spectra in the project.
The Experiments: Edit Spectra popup (Display Options)
Lists the display options for the spectra in project.
The spectrum number.
The name of the spectrum.
Sets the colors for positive contour levels.
Sets the colors for negative contour levels.
Sets the color of the 1D slices, if displayed.
Sets whether to display the box showing the fundamental region of the spectrum in the X and Y axes.
The number key shortcut for toggling the display of a spectrum on and off.
Sets the priority order for spectra (contours) in spectrum windows displays.
Shows the positive contour levels. Double clicking opens the Edit spectrum contour levels popup.
Shows the negative contour levels. Double clicking opens the Edit spectrum contour levels popup.
Used to toggle the use of precalculated contours. Precalculated contours speed up the display of spectra, but contour levels cannot be changed in the spectrum windows. Precalculated contours are stored in so called Contour Files that can be created using the [Contour Files] button (see below).Â
Sets the font of the peaks for this spectrum.
Sets whether to use pointer from the peak to its annotation.
Opens the Edit spectrum contour levels popup to set the contour levels.
Opens the Edit spectrum contour files popup to create and modify the contour files.
Sets the spectrum ranks based on the order of the spectra in the table.
This Tab allows the user to view and edit the settings for the referencing of spectra in the project.
The Experiments: Edit Spectra popup (Referencing)
The name of the spectrum.
Toggle to hide / show reduced dimensionality option.
Sets the parameter that is to be kept constant when changing the reference of a spectrum in this popup. Options are to keep either the point or the ppm value of the selected peak constant. Keeping the point constant means that with a referencing change the peaks move with the contours on the screen. Keeping the ppm constant means that the peaks stay where they are on the screen.
This table lists all the information relevant for the referencing of a spectrum for all its dimensions. The shown options are dependent on whether reduced dimensionality options are switched on or off.Â
The dimension number.
The sub dimension name. This is a reduced dimensionality option.
The observed isotope for the dimension.
....... This is a reduced dimensionality option.
The spectrometer frequency in the given dimension in MHz.
The spectral width in ppm.
The spectral width in Hz.
The reference shift in ppm in the given dimension.
The reference point in the given dimension.
The original number of points (e.g. after Fourier transform and before range reduction).
The point offset (relative to the original spectrum, e.g. after Fourier transform).
The minimum aliased frequency in the given dimension. If not set this is taken to be the minimum ppm value of the fundamental region in the given dimension.
The maximum aliased frequency in the given dimension. If not set this is taken to be the maximum ppm value of the fundamental region in the given dimension.
Adds a sub-dimension.
Removes the selected dubdimension.
This Tab allows the user to view and edit the settings for the tolerances of spectra in the project.
The Experiments: Edit Spectra popup (Tolerances)
Allows selection of a spectrum for which tolerances are displayed.
Edit documentation here.
The dimension number.
The observed isotope for the dimension.
The tolerance used when assigning peaks in this dimension of the selected spectrum. This tolerance is used to specify the maximum difference in chemical shift between a peak and the shifts of the resonances it could possibly be linked to.
Specifies the relative contribution that a spectrum dimension makes to the calculation of chemical shift for a resonance. A resonance's chemical shift is calculated by considering the position of all of the peaks to which it is connected. However, by setting this weighting the user can specify that not all spectrum dimensions contribute equally to the derivation of chemical shift. For example the user may want spectra with more precisely defined peak positions to have a greater influence on the chemical shift values.
This value defaults to 1.0 for all spectrum dimensions. Setting the value adjusts the contribution of the dimension proportionately. For example setting to 0.5 and leaving other spectra at 1.0 means the other spectra have twice as much weight when calculating the shift from peak positions.
This table shows an overview of all the tolerances settings for all the spectra.
The spectrum number.
The name of the spectrum.
Overview of all the assignment tolerances in the different dimensions.
Overview of all the chemical shift weights in the different dimensions.
Propagates the assignment tolerances from one spectrum to others.Â
Propagates the chemical shift weights from one spectrum to others.
This tab allows the user to edit various file details of the spectra within the current project.
The Experiments: Edit Spectra popup (File Details).
Allows selection of a spectrum for which tolerances are displayed.
Edit documentation here.
The full data file name of the spectrum.
Whether the data is big endian (e.g. originated on Bruker, SGI, Sun) or little endian (e.g. originated on Windows, Linux).
The number of bytes per word of data, almost always 4.
Whether the data is stored as integer or floating point numbers.
The file header size. For Azara data this is usually 0, for Felix data this is 16384, for NmrPipe data this is 2048 and for UCSF data this is 180 + number of dimensions *128.
Allows the user to select a file through the Browse files popup.
Updates the spectrum file details with the chosen values after confirmation through the Update file details popup.
This is the table that lists some of the file details.
The dimension number.
The number of points for the spectrum in the given dimension.
The block size for the data file in the given dimension.
This tab allows the user to edit data locations of the spectra within the current project.
The Experiments: Edit Spectra popup (File Details).
This table lists all the information on the data locations of the spectra in the project.
The spectrum number.
The absolute file path on disk of the data file.
The relative file path on disk of the data file.
The spectrum or image name.