By Carla Armanino, Michele Forina, Philip H.E. Gardiner, E.J. van den Heuvel, Gerrit Kateman, Silvia Lanteri, H.C. Smit, Bernard G.M. Vandeginste
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Extra info for Chemometrics and Species Identification (Topics in Current Chemistry)
Kateman, Anal. Chim. Acta 173, 259 (1985). Reproduced by permission of Elsevier Science Publishers, Amsterdam other words the N C rows in Vqhave to be transformed into N C pure spectra or the N C rows in V r have to be transformed into N C elution profiles. This operation is F a c t o r analysis. In principle there are an infinite number o f transformations applicable on Vq and Vr. Such a transform can be represented as a rotation matrix, which rotates Vq into S or V, into C x, namely: the pure spectra are S = Rq • Vq the pure elution profiles are: C x = Rr • V r The key problem in factor analysis is to find a g o o d transformation matrix Rq or Rr.
From this reconstruction predictions can be made for the near future and control action can be optimal. Another goal can be the detection of nonrandom deviations, like drift or cyclic variations. This also sets the conditions for sampling frequency and sample size. 2 The Object In general only two types of objects can be distinguished: homogeneous and heterogeneous. It is clear that real homogeneous object do not pose much problems with regard to sampling. However, true homogeneous objects are rare and homogeneity may be assumed only after verification.
It means that more advanced Chemometrics will be needed in the future to make sense o f tomorrow's complex instrumentation (Kowalski 124)) and data. New technologies, such as robotics are being integrated into modern laboratory instrumentation. Also new software technologies, such as knowledge bases, empty shells for artificial intelligence, are becoming available. This could give the in pression that, Chemometrics is a trand "follower" by trying to adapt and exploit the advances in instrumentation and electronics.