Numerical Integration/Differentiation in R: FTIR Spectra

February 23, 2010
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(This article was first published on dylan's blog, and kindly contributed to R-bloggers)

 
Stumbled upon an excellent example of how to perform numerical integration in R. Below is an example of piece-wise linear and spline fits to FTIR data, and the resulting computed area under the curve. With a high density of points, it seems like the linear approximation is most efficient and sufficiently accurate. With very large sequences, it may be necessary to adjust the value passed to the subdivisions argument of integrate(). Strangely, larger values seem to solve problems encountered with large datasets...

FTIR Spectra IntegrationFTIR Spectra Integration

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