"Quick" Start
Begin with an acceptable diffraction file. The file format should be plain text, line fed data-pairs with comma, space, or tab as the delimiter.

Select X-ray mode.

Click the 'New Project' button
  Select appropriate settings. Click 'OK'.
  Name the project and click 'Save'.

Select peak model: Singlet or doublet.
Select Gaussian, Lorentzian, or pseudo-Voight (PV)

Click 'Full Spectrum' to automatically detect peaks within the full range of the pattern.
Use the slider to adjust how closely each peak must match the profile in order to be automatically selected. (Lower tolerance to the right.) If uncertain, accept the default value.
Click 'Fit Peak(s)'. All of the peaks accepted within the given tolerance are added to the workspace.
Select the Input tab.
Click 'DIF list'. Click 'Search'.
Use desired settings and click 'OK'.
If AMCSD was selected, a browser will open to the search results.
Click the 'Download diffraction data' link and Save. (It is up to the user to select the most appropriate file, giving consideration to temperature and pressure conditions.)
  In CrystalSleuth, click the 'Import' button.
  Navigate to and select the saved diffraction data file. Click 'Open'.

Select the desired diffraction file. Click 'USE'.
Go to Refinement tab.
If enough peaks have been selected and correctly indexed, the cell parameters should be displayed within this tab.
For improved results, choose the Automatic or Manual mode, to add or modify peaks.

For a report of the cell refinement, select the Files tab and 'Open' the Cell Refinement Data and/or the Cell Refinement Output Data.

*About "Retuning": Once a cell is refined, the "retune" button will only affect the positions of the displayed theoretical peaks from the diffraction file by recalculating the 2-theta values using your calculated cell edges. This way, those displayed theoretical peak locations will (hopefully) line up better with your recorded data. For refining with no diffraction data file, the "retune" button does nothing.

Peak Fitting:
The peaks are fit using a χ² minimizaion routine known as the Levenberg-Marquardt Method similar to that described in Numerical Recipes 77, 15-5.
Press, William H., Saul A. Teukolsky, William T. Vetterling, and Brian P. Flannery. Numerical Recipes in Fortran 77. Melbourne: Cambridge, 1996.

Refining:
If an AMCSD diffraction data file is provided the program will 'search' for the nearest most-likely (hkl) index from the file, otherwise indices can be entered manually. The actual refinement is conducted and its errors propogated using the non-linear least squares method employed by Kurt Bartelmehs and Bob Downs in their Refine95 program.
Bartelmehs, K.L., Gibbs, G.V., Boisen, M.B., Jr. and Downs, R.T. (1993) Interactive computer software used in teaching and research in mineralogy at Virginia Tech. Geological Society of America Fall Meeting, Boston, A-347

Searching:
Unlike the Raman search routine, our X-ray search method only searches by 2θ location or d-spacing. If searching by 2θ, be certain to set the wavelength under the preferences tab, otherwise it will default to Cu. The search is actually conducted within the AMCSD site as it would be if you hand entered the peak positions into the search box found at AMCSD.