  Analysis of 1H-NMR spectra is often hindered by large variations that occur
during the collection of these spectra. Large solvent and standard peaks, base
line drift and negative peaks (due to improper phasing) are among some of these
variations. Furthermore, some instrument dependent alterations, such as
incorrect shimming, are also embedded in the recorded spectrum. The
unpredictable nature of these alterations of the signal has rendered the
automated and instrument independent computer analysis of these spectra
unreliable. In this paper, a novel method of extracting the information content
of a signal (in this paper, frequency domain 1H-NMR spectrum), called the
frequency-information transformation (FIT), is presented and compared to a
previously used method (SPUTNIK). FIT can successfully extract the relevant
information to a pattern matching task present in a signal, while discarding
the remainder of a signal by transforming a Fourier transformed signal into an
information spectrum (IS). This technique exhibits the ability of decreasing
the inter-class correlation coefficients while increasing the intra-class
correlation coefficients. Different spectra of the same molecule, in other
words, will resemble more to each other while the spectra of different
molecules will look more different from each other. This feature allows easier
automated identification and analysis of molecules based on their spectral
signatures using computer algorithms.
