This popup allows the user to edit various details and parameters of the experiments within the current project.

Experiments

The {Experiments} tab provides a table with general information about the experiments in the Analysis project:

The Experiments: Edit Experiments popup (Experiments).

Experiments table

This table contains general information about the spectra in the project.

#

The serial number of the experiment in the project.

Name

The name of the experiment.

Num. Dim

Number of the dimensions in the experiment.

Exp. Type

The experiment type.

Shift List

The shift list associated with the experiment. This is the list of chemical shifts which will be used for the resonances assigned to peaks in an experiment. A new shift list may also be created here.

Data Sources

The names of the data sources (e.g. spectra) which were recorded as a result of an experiment.

Mol Systems

The molecular systems to which the peaks of an experiment can be assigned. In case an experiment is associated with a molecular system and a peak within the experiment is subsequently assigned to a resonance with atoms in a different molecular system the user will be warned about the action.

Shift Ref

The chemical shift reference used with the experiment. The options depend on the chemical shift reference types defined in {Shift References} tab of this popup (see below).

Num. Spectra

The number of spectra in the experiment.

Raw Data

Indicates whether the data are raw data or not.

Details

A text input entry where the user can write specific experimental details. 

Measurement Lists

Opens the Data Analysis: Measurement Lists popup for inspection of the measurement lists (e.g. chemical shift lists) associated with the experiment.

Make New

Creates a new Experiment. This option prompts the user to input the number of data dimension that the new experiment will have. Such a new experiment object may subsequently be edited to specify the details of the experimental procedure and may have NMR spectra associated with it.

Delete

Deletes the selected experiment(s) and any associated spectra, peaks etc. from the project. This does not affect the data files stored on disk.

Experiment Types

The {Experiments Types} tab allows the user to view and edit experiment types of the experiments in the Analysis project.

The Experiments: Edit Experiments popup (Experiment Types).

Experiment Types table

The table allows the user to view and edit experiment types of the experiments in the Analysis project.

#

The serial number of the experiment in the project.

Name

The name of the experiment.

Category

The category of the experiment type. The categories into which experiment types are divided are:

• • through-bond

  • through-space

  • quantification

  • other

Selecting a category, selects a subset of options for the |Type Synonym| and |Full Type| columns.

Type Synonym

The type synonym of the experiment as defined in the Experiments: Experiment Prototypes popup, tab {Prototypes}.

Full Type

The full experiment type of the experiment as defined in the Experiments: Experiment Prototypes popup {Prototypes}.

Propagate Experiment Type

Used for copying definitions of one experiment to other experiments of the same type. Useful for example for setting the definitions for a series of HSQC spectra in a titration.

Edit Experiment Prototypes

Opens the Experiments: Experiment Prototypes popup for viewing and editing experiment prototype definitions.

Experiment Types table 2

This table lists the reference dimensions in the experiment selected in the table above.

Exp Dim

The experimental dimension as displayed in the spectra.

Ref Exp Dim (.Ref)

The reference dimension in the experiment prototype.

Isotope

The isotope that is observed in the given dimension.

Ref Measurement

.....

Experimental Details

The {Experiments Details} tab allows the user to view and edit details of the experiments in the Analysis project.

The Experiments: Edit Experiments popup (Experiment Details).

Experimental Details table

The table allows the user to view and edit details of the experiments in the Analysis project.

#

The serial number of the experiment in the project.

Name

The name of the experiment.

Spectrometer

The spectrometer on which the data were recorded, which can be selected from spectrometer definitions made in the {NMR Instruments} tab of this popup (see below).

Probe

The NMR probe on which the data were recorded, which can be selected from NMR Probe definitions made in the {NMR Instruments} tab of this popup (see below).

Num. Scans

Number of scans in the experiment.

Sample State

The sample state, which can be:

• • liquid

  • solid

  • ordered

  • powder

  • crystal

Sample Volume

The volume of the sample.

Volume Unit

The unit in which the sample volume is expressed.

NMR Tube Type

The NMR Tube type. The user can indicate here whether it was for example a standard NMR tube or Shigemi tube.

Spinning Angle

The sample spinning angle, double clicking shows by default the magic angle: 54.74 degrees.

Spinning Rate (Hz)

The sample spinning frequency in Hz.

Edit NMR Instruments

Points the user to the {NMR Instruments} tab of this popup (see below).

Propagate Experimental Details

Copies the experimental details from one selected experiment to others.

Shift References

The {Shift References} tab allows the user to view and edit chemical shift references used in the experiments in the Analysis project.

The Experiments: Edit Experiments popup (Shift References).

Shift References table

The table allows the user to view and edit details of the shift references in the Analysis project.

#

The serial number of the shift reference in the project.

Class

The class of the shift reference. A shift reference can be either internal or external. 

Isotope

The isotope that the reference refers to.

Experiments

The number of experiments that this shift reference is associated with. Shift references can be connected to experiments using the |Shift Ref| parameter in the {Experiments} tab of this popup (see above). 

Mol. Name

The name of the molecule used for the chemical shift reference. The most common reference molecules can be selected from a pulldown list.

Atom

The specific atom in the molecule that is used for the chemical shift reference.

Value

The reference chemical shift value of the selected atom.

Unit

The unit of the reference chemical shift, options are:

• • ppm

  • ppt

  • ppb

Ref Type

The reference type, which can be either direct or indirect. Indirect chemical shift references can be obtained by using the gyromagnetic ratios of observable isotopes.

Indirect Shift Ratio

The ratio used for calculating the indirect reference chemical shift. 

Sample Geometry

......

Location

.....

Axis

......

Add Internal Reference

Adds a new internal reference to the list.

Add External Reference

Adds a new external reference to the list.

Remove Selected

Removes the selected references from the list.

NMR Instruments

The {NMR Instruments} tab allows the user to view and edit information on the NMR instruments (spectrometer and probe) used for the experiments in the Analysis project.

The Experiments: Edit Experiments popup (NMR Instruments).

NMR Instruments table

The table allows the user to view and edit information about NMR probes used to record the experiments in the Analysis project.

#

The serial number of the NMR Probe in the project.

Name

The name of the NMR probe.

Type

The type of the NMR probe, options are:

• • liquid

  • solid

  • nano

  • flow

  • MAS

Model

The probe model.

Serial #

The probe serial number.

Diameter (cm)

The probe diameter in centimeters.

Details

Additional probe details.

New Probe Specification

Adds a new probe specification to the list.

Delete Probe Specification

Deletes the selected probe specification.

NMR Instruments table 2

The table allows the user to view and edit information about NMR spectrometers used to record the experiments in the Analysis project.

#

The serial number of the NMR Spectrometer in the project.

Name

The name of the spectrometer.

Nominal Freq.

The nominal frequency of the spectrometer. It is the integer number of the exact proton frequency defined in |Proton Freq. (MHz)|.

Proton Freq. (MHz)

The exact proton frequency of the spectrometer in MHz.

Model

The model of the spectrometer.

Serial #

The serial number of the spectrometer.

Details

Additional details of the spectrometer.

New Spectrometer Specification

Adds a new spectrometer specification to the list.

Delete Spectrometer Specification

Deletes the selected spectrometer specification from the list.