June 1986 brought together some of the world's leaders in computer enhanced analytical spectroscopy at Snowbird, Utah, for what the attendees decided to call "The First Hidden Peak Symposium." With the remarkable advances in both computer hardware and software, it is interesting to observe that, while many computational aspects of spectroscopic analysis have become routine, some of the more fundamental problems remain unsolved. The group that assembled included many of those who started trying to interpret chemical spectroscopy when computers were ponderous, slow, and not very accessible, as well as newcomers who never knew the day that spectrometers were delivered without attached computers. The synergism was excellent. Many new ideas, as well as this volume, resulted from interactions among the participants. The conclusion was that progress would be made on more fundamen tal problems now that hardware, software, and mathematics were coming together on a more sophisticated level. The feeling was that the level of sophistication is now adequate and that it is only a matter of time before automated spectral interpretation surpasses all but the most advanced human experts.

Klappentext

The current volume covers research advances in nuclear magnetic resonance, mass spectrometry, and optical spectroscopy with emphasis on computer-assisted interpretation methodologies.

Inhalt
I: Optimization and Exploratory Data Analysis.- 1 Development of an AI-Based Optimization System for Tandem Mass Spectrometry.- 2 Curve Fitting and Fourier Self-Deconvolution for the Quantitative Representation of Complex Spectra.- 3 Evolutionary Factor Analysis in Analytical Spectroscopy.- 4 Numerical Extraction of Components from Mixture Spectra by Multivariate Data Analysis.- 5 Simultaneous Multivariate Analysis of Multiple Data Matrices.- 6 Multivariate Calibration: Quantification of Harmonies and Disharmonies in Analytical Data.- II: Spectral Interpretation and Library Search.- 7 Automated Spectra Interpretation and Library Search Systems.- 8 Carbon-13 Nuclear Magnetic Resonance Spectrum Simulation.- 9 The Evolution of an Automated IR Spectra Interpretation System.- 10 Novel Advances in Pattern Recognition and Knowledge-Based Methods in Infrared Spectroscopy.- 11 Library Storage and Retrieval Methods in Infrared Spectroscopy.- 12 Synergistic Use of Infrared, 13C Nuclear Magnetic Resonance, and Mass Spectral Data in Analysis Schemes for the Identification of Organic Mixture Components.