# crystMW: Relative Crystallinity Calculation of X-Ray Diffraction... In cryst: Calculate the Relative Crystallinity of Starch by XRD and FTIR

## Description

Allow to calculate the relative crystallinity of starch by XRD. The basic concept of Bruckner approach involves obtaining a smoothed line that separates the amorphous and crystalline starch of an X-ray diffraction pattern. This smoothed line is achieved by applying a moving average smoothing method to the original pattern.

## Usage

 `1` ```crystMW(pattern, N = 41, iter = 100) ```

## Arguments

 `pattern` matrix. The matrix of X-ray diffraction pattern. The first row corresponds to Bragg angle 2θ; the second row corresponds to intensity. `N` numeric. N length of the smoothing window (number of variables). Defaults to 41. `iter` numeric. Iter number of iterations. Defaults to 100.

## Details

Calculate the relative starch crystallinity of XRD pattern by Bruckner method.

## Value

An object of class crystMW, which is a list with the following components:

 `original` Original matrix of X-ray diffraction patterns. `background` Estimation of the background shape (curve of the amorphous starch). `corrected` Estimation of residual crystalline area (curve of the crystalline starch). `summary` Summary calculation of crystallinity. Total area under the curve of the diffraction pattern (A.U.); Amorphous area (A.U.); Crystalline area (A.U.); Relative crystallinity (%).

## Author(s)

Claudio Pozo Valenzuela [aut, cre] and Saddys Rodriguez-llamazares [aut]

## References

Bruckner, S. (2000). "Estimation of the background in powder diffraction patterns through a robust smoothing procedure." Journal of Applied Crystallography 33(3 Part 2): 977-979.

## Examples

 ``` 1 2 3 4 5 6 7 8 9 10 11 12 13``` ```data(XRD) # Convert data frame to matrix, select A-type starch pattern <- as.matrix(t(XRD[,c("Bragg_angle","A")])) # List of crystallinity components crs <- crystMW(pattern, N = 41, iter = 100) # Original matrix original <- crs\$original # Background shape background <- crs\$background # Curve of the crystalline starch corrected <- crs\$corrected # Summary calculation of crystallinity summary <- crs\$summary ```

### Example output

```Loading required package: flux