Indirect Data Reduction¶

Table of Contents

Overview ¶

The Indirect Data Reduction interface provides the initial reduction that is used to convert raw instrument data to S(Q, w) for analysis in the Indirect Data Analysis and Indirect Bayes interfaces.

The tabs shown on this interface will vary depending on the current default facility such that only tabs that will work with data from the facility are shown, this page describes all the tabs which can possibly be shown.

Instrument Options ¶

Instrument: Used to select the instrument on which the data being reduced was created on.
Analyser: The analyser bank that was active when the experiment was run, or for which you are interested in seeing the results of.
Reflection: The reflection number of the instrument setup.

Tip

If you need clarification as to the instrument setup you should use please speak to the instrument scientist who dealt with your experiment.

Action Buttons ¶

?: Opens this help page.
Py: Exports a Python script which will replicate the processing done by the current tab.
Run: Runs the processing configured on the current tab.
Manage Directories: Opens the Manage Directories dialog allowing you to change your search directories and default save directory and enable/disable data archive search.

ISIS Energy Transfer ¶

This tab provides you with the functionality to convert the raw data from the experiment run into units of $\Delta E$ .

Options ¶

Run Files: Allows you to select the raw data files for an experiment. You can enter these either by clicking on the Browse button and selecting them, or entering the run numbers. Multiple files can be selected, multiple run numbers can be separated by a comma (,) or a sequence can be specified by using a dash (-).
Use Calib File & Calibration File: Allows you to select a calibration file created using the Calibration tab.
Sum Files: If selected the data from each raw file will be summed and from then on treated as a single run.
Load Log Files: If selected the sample logs will be laoded from each of the run files.
Efixed: This option allows you to override the default fixed final energy for the analyser and reflection number setting. This can be useful in correcting an offset peak caused by the sample being slightly out of centre.
Grouping: Provides option of how data should be grouped.
Background Removal: Allows removal of a background given a time-of-flight range.
Plot Time: Creates a time of flight plot of the grouping of the spectra in the range defined in the Plot Time section, to include a single spectrum set the Spectra Min and Spectra Max selectors to the same value. Note that this first rebins the sample input to ensure that each detector spectrum has the same binning in order to be grouped into a single spectrum.
Detailed Balance: Gives the option to perform an exponential correction on the data once it has been converted to Energy based on the temperature.
Scale: Gives the option to scale the output by a given factor.
Spectra Min & Spectra Max: Selecte the range of detectors you are interested in, default values are chosen based on the instrument and analyser bank selected.
Rebin Steps: Select the type of rebinning you wish to perform.
Do Not Rebin: If selected will disable the rebinning step.
Plot Output: Allows the result to be plotted as either a spectrum plot or contour plot.
Fold Multiple Frames: This option is only relevant for TOSCA. If checked, then multiple-framed data will be folded back into a single spectra, if unchecked the frames wil lbe left as is with the frame number given at the end of the workspace name.
Output in $cm^{-1}$: Converts the units of the energy axis from $meV$ to wave number ( $cm^{-1}$ ).
Select Save Formats: Allows you to select multiple output save formats to save the reduced data as, in all cases the file will be saved in the defaut save directory.

Grouping ¶

The following options are available for grouping output data:

Default: The data will be grouped according to the Workflow.GroupingMethod parameter in the instrument’s parameter file. If this value is not set then Individual is used.
Individual: All detectors will remain on individual spectra.
Groups: The detectors will automatically be divided into a given number of gorups.
All: All detectors will be grouped into a single spectra.
File: Gives the option of supplying a grouping file to be used with the GroupDetectors algorithm.

Rebinning ¶

Rebinning can be done using either a single step or multiple steps as described in the sections below.

Single ¶

In this mode only a single binning range is defined as a range and width.

Multiple ¶

In this mode multiple binning ranges can be defined using he rebin string syntax used by the Rebin algorithm.

ILL Energy Transfer ¶

This tab handles the reduction of data from the IN16B instrument at the ILL.

This will output the raw (_raw) data read from the file and reduced (_red) workspace by default, with mirror mode enabled you will also get the left (_left) and right (_right) hand components of the data as separate workspaces.

Note that when using a calibration workspace the grouping of the calibration workspace must match that being used in the energy transfer reduction, i.e. both processes use the same grouping file (or both use the default grouping).

Options ¶

Input: Used to select the raw data in .nxs format
Calibration: Gives the option of applying a calibration workspace or NeXus file created with the ILL Calibration tab or ILLIN16BCalibration algorithm.
Grouping: Used to switch between grouping as per the IDF (Default) or grouping using a mapping file (Map File).
Use Mirror Mode: Enable to reduce data that has been captured with mirror mode enabled.
Plot: If enabled will plot the result as a spectra plot.
Save: If enabled the result will be saved as a NeXus file in the default save directory.

ISIS Calibration & Resolution ¶

../_images/Data_Reduction_tabISISCalibration_widget.png

This tab gives you the ability to create Calibration and Resolution files.

The calibrtion file is normalised to an average of 1.

Options ¶

Run No: allows you to select a run for the function to use, either by selecting the .raw file with the Browse button or through entering the number in the box.
Plot Raw: Updates the preview plots.
Intensity Scale Factor: Optionally applies a scale by a given factor to the raw input data.
Verbose: Enables outputting additional information to the Results Log.
Plot: If enabled will plot the result as a spectra plot.
Save: If enabled the result will be saved as a NeXus file in the default save directory.

Calibration ¶

Peak Min & Peak Max: Selects the time-of-flight range corresponding to the peak. A default starting value is generally provided from the instrument’s parameter file.
Back Min & Back Max: Selects the time-of-flight range corresponding to the background. A default starting value is generally provided from the instrument’s parameter file.

Resolution ¶

Create RES File: If selected will create a resolution file when the tab is run.
Smooth RES: If selected the WienerSmooth algorithm will be applied to the output of the resolution algorithm.
Scale RES: Optionally apply a scale by a given factor to the resolution output.
Spectra Min & Spectra Max: Allows restriction of the range of spectra used when creating the resolution curve.
Background Start & Background End: Defines the time-of-flight range used to calculate the background noise.
Low, Width & High: Binning parameters used to rebin the resolution curve.

ILL Calibration ¶

This tab is used to create calibration workspaces for the IN16B spectrometer at the ILL using the ILLIN16BCalibration algorithm.

Options ¶

Grouping: Used to switch between grouping as per the IDF (Default) or grouping using a mapping file (Map File).
Peak Range: Sets the integreation range over the peak in $meV$
Scale Factor: Override the calculated scale factor
Mirror Mode: Enable of the data uses mirror mode

ISIS Diagnostics ¶

This tab allows you to perform an integration on a raw file over a specified time of flight range, and is equivalent to the Slice functionality found in MODES.

Options ¶

Input: allows you to select a run for the function to use, either by selecting the .raw file with the Browse button or through entering the number in the box. Multiple files can be selected, in the same manner as described for the Energy Transfer tab.
Use Calibration: Allows you to select either a calibrtion file or workspace to apply to the raw files.
Preview Spectrum: Allows selection of the spectrum to be shown in the preview plot to the right of the Time Slice section.
Spectra Min & Spectra Max: Allows selection of the range of detectors you are interested in, this is automatically set based on the instrument and analyser bank that are currently selected.
Peak: The time-of-flight range that will be integrated over to give the result (the blue range in the plot window). A default starting value is generally provided from the instrument’s parameter file.
Use Two Ranges: If selected, enables subtraction of the background range.
Background: An optional range denoting background noice that is to be removed from the raw data before the integration is performed. A default starting value is generally provided from the instrument’s parameter file.
Verbose: Enables outputting additional information to the Results Log.
Plot: If enabled will plot the result as a spectra plot.
Save: If enabled the result will be saved as a NeXus file in the default save.

Transmission ¶

Calculates the sample transmission using the raw data files of the sample and its background or container. The incident and transmission monitors are converted to wavelength and the transmission monitor is normalised to the incident monitor over the common wavelength range. The sample is then divided by the background/container to give the sample transmission as a function of wavelength.

Options ¶

Sample: Allows selection of a raw file or workspace to be used as the sample.
Background: Allows selection of a raw file or workspace to be used as the background.
Verbose: Enables outputting additional information to the Results Log.
Plot: If enabled will plot the result as a spectra plot.
Save: If enabled the result will be saved as a NeXus file in the default save.

Symmetrise ¶

This tab allows you to take an asymmetric reduced file and symmetrise it about the Y axis.

The curve is symmetrised such that the range of positive values between $EMin$ and $EMax$ are reflected about the Y axis and repalce the negative values in the range $-EMax$ to $-EMin$ , the curve between $-EMin$ and $EMin$ is not modified.

Options ¶

Input: Allows you to select a reduced NeXus file (_red.nxs) or workspace (_red) as the input to the algorithm.
EMin & EMax: Sets the energy range that is to be reflected about $y=0$ .
Spectrum No: Changes the spectra shown in the preview plots.
XRange: Changes the range of the preview plot, this can be useful for inspecting the curve before running the algorithm.
Preview: This button will update the preview plot and parameters under the Preview section.
Verbose: Enables outputting additional information to the Results Log.
Plot: If enabled will plot the result as a spectra plot.
Save: If enabled the result will be saved as a NeXus file in the default save.

Preview ¶

The preview section shows what a given spectra in the input will look like after it has been symmetrised and gives an idea of how well the value of EMin fits the curve on both sides of the peak.

Negative Y: The value of $y$ at $x=-EMin$ .
Positive Y: The value of $y$ at $x=EMin$ .
Delta Y: The difference between Negative and Positive Y, typically this should be as close to zero as possible.

S(Q, w)¶

../_images/Data_Reduction_tabSQw_widget.png

Provides an interface for running the SofQW algorithms.

Options ¶

Input: Allows you to select a reduced NeXus file (_red.nxs) or workspace (_red) as the input to the algorithm.
Method: Selects the SofQW method that will be used.
Q Low, Q Width & Q High: Q binning parameters that are passed to the SofQW algorithm.
Rebin in Energy: If enabled the data will first be rebinned in energy before being passed to the SofQW algorithm.
E Low, E Width & E High: Energy rebinning parameters.
Verbose: Enables outputting additional information to the Results Log.
Plot: Allows the result to be plotted as either a spectrum plot or contour plot.
Save: If enabled the result will be saved as a NeXus file in the default save directory.

Moments ¶

This interface uses the SofQWMoments algorithm to calculate the $n^{th}$ moment of an $S(Q, \omega)$ workspace created by the SofQW tab.

Options ¶

Input: Allows you to select an $S(Q, \omega)$ file (_sqw.nxs) or workspace (_sqw) as the input to the algorithm.
Scale By: Used to set an optional scale factor by which to scale the output of the algorithm.
EMin & EMax: Used to set the energy range of the sample that the algorithm will use for processing.
Verbose: Enables outputting additional information to the Results Log.
Plot: If enabled will plot the result as a spectra plot.
Save: If enabled the result will be saved as a NeXus file in the default save directory.

Categories: Interfaces | Indirect