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 Spectroscopy
Accessory Pack for The Unscrambler® now available!
Eigenvector Research is teaming with CAMO to add new capabilities to The Unscrambler®. The goal is to add the cutting edge routines you've come to expect from PLS_Toolbox to the stand-alone environment of Unscrambler. Our first effort is the Spectroscopy Accessory Pack (AP), which works with The Unscrambler 7.6. The Spectroscopy AP adds several new functions to Unscrambler that are a must for the serious chemometrician/spectroscopist. This includes:
Instrument standardization routines can be used as an alternative to full calibrations. Instead of running a complete calibratin set through an new instrument, a small number of carefully selected transfer samples can be measured on both machines. The standardization transform can then be calculated and applied to data from the new instruments. This allows the use of the original calibration model from the standard instrument, reducing the overall effort of calibration. Orthogonal Signal Correction (OSC) is an extremely useful preprocessing technique when spectral data includes a large amount of variation that is not related to the property being modelled, i.e. when a PLS model captures a very large amount of predictor block (X) variance in the first factor but gets very little of the predicted variable (y or Y). In these cases it is useful to remove extraneous variance from X that is unrelated to y. OSC does this by finding directions in X that describe large amounts of variance while being orthogonal to y. Models are built on OSC corrected data, then the OSC correction is applied before application of the PLS models to new data. Application of OSC improves prediction results in some cases. Perhaps more importantly, the resulting models have few factors and are often much easier to interpret. Explicit deresolution is an alternative to Savitsky-Golay smoothing. It uses an FFT to convolve the spectra with a smoothing function. The result is a spectrum that looks like it was taken on a lower resolution instrument. This function can be especially helpful when transfer calibrations between instruments, particularly FTIRs, of different resolutions. Need more information?Download the complete descrition of the Spectroscopy AP in .pdf format. For more information or to order the Spectroscopy AP or Unscramber 7.6, contact Barry M. Wise. |
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Eigenvector Research, Inc., 3905 West Eaglerock Drive, Wenatchee,
WA 98801 |