1. File upload

XRPD data

Choose a .csv file containing the 2\(\theta\) scale and the count intensities of all reference patterns.

Phase information

Upload a .csv file containing the id's, names and reference intensity ratios of all reference patterns.

2. Build


3. Download library

Provide a name for the new powdRlib object. This is what the library will be called if it is subsequently loaded into R (can be kept as the default 'RefLib'):
Download library as .Rdata binary file

Phases in your reference library


Choose a .Rdata reference library to load. Must be a powdRlib object created using either the powdRlib function, or via the Reference Library Builder in this application.
Select a wavelength to use when calculating d-spacings.
Choose phases from the library to plot.

1. Load a library

Choose a .Rdata reference library to load. Must be a powdRlib object created using either the powdRlib function, or via the Reference Library Builder in this application.

2. Select the subset mode


3. Select reference patterns to subset


4. Subset


5. Download library

Provide a name for the new powdRlib object. This is what the library will be called if it is subsequently loaded into R (can be kept as the default 'RefLib'):
Download library as .Rdata binary file

Phases in your subset reference library


1. Load a sample for quantification

Must be .xy format (space separated)

2. Load a reference library

Must be a .Rdata powdRlib object

3. Select a solver

Choose the optimisation routine

4. Select phases

Choose an internal standard for peak alignment. If the manual alignment box below is ticked, then this internal standard is not used and instead the sample is aligned by the amount selected in the alignment slider.

5. Adjust fit parameters

Adjust the alignment parameter
Adjust the grid-search shifting parameter
Adjust the 2\(\theta\) range for full pattern summation
Adjust the value below which trace phases are removed (weight %)
Select a wavelength to use when calculating d-spacings.

6. Full pattern summation


Once computation has finished, the results will be tabulated and plotted below. Results can then be exported using download buttons at the bottom of this page.



7. Download computed fit

Download fitted patterns (.csv) Download phase concentrations (.csv) Download powdRfps object (.Rdata)

1. Load a sample for quantification

Must be .xy format (space separated)

2. Load a reference library

Must be a .Rdata powdRlib object

3. Select a solver

Choose the optimisation routine
Choose the objective function to minimise

4. Select phases

Choose an internal standard for peak alignment/limit of detection estimation.
Choose which (if any) phases should be treated as amorphous.

5. Adjust fit parameters

Adjust the alignment parameter
Adjust the grid-search shifting parameter
Adjust the 2\(\theta\) range for full pattern summation
Estimate the limit of detection (weight %) of the selected internal standard, from which all other LOD's are estimated.
Remove amorphous phases below this limit (weight %)
Select a wavelength to use when calculating d-spacings.

7. Automated full pattern summation


Once computation has finished, the results will be tabulated and plotted below. Results can then be exported using download buttons at the bottom of this page.



8. Download computed fit

Download fitted patterns (.csv) Download phase concentrations (.csv) Download powdRafps object (.Rdata)
Choose a .Rdata file to load. Must be a powdRfps or powdRafps object created using the fps() or afps() functions. These objects can also be saved from the 'Full pattern summation' or 'Automated full pattern summation' tabs of this application.
Select a wavelength to use when calculating d-spacings.
Choose how the results are tabulated. If 'Grouped phases' is selected, the mineralogy is summarised according to the phase_name column, e.g. if more than one quartz pattern is used, these will be summed together.

1. Load results to edit

Must be .Rdata powdRfps or powdRafps object

2. Load the reference library

Must be a .Rdata powdRlib object of the library used to produce the original results

3. Select a solver

Choose the optimisation routine
Choose the objective function to minimise

4. Select phases

Select phases to remove from the original analysis
Select phases from the library to add to the analysis
Select an internal standard

5. Adjust fit parameters

Adjust the alignment parameter
Adjust the grid-search shifting parameter
Adjust the 2\(\theta\) range for full pattern summation
Select a wavelength to use when calculating d-spacings.

6. Full pattern summation

Note: Computation may take several minutes.


7. Download computed fit

Download edited fitted patterns (.csv) Download edited phase concentrations (.csv) Download edited powdRfps object (.Rdata)

Video tutorials

Select an option to view a video tutorial for each tab of this Shiny application