Spectral technologies, combining

Maximum benefit from Gas Chromatography and Mass Spectrometry will be obtained if the user is aware of the information contained in the book. That is, Part I should be read to gain a practical understanding of GC/MS technology. In Part II, the reader will discover the nature of the material contained in each chapter. GC conditions for separating specific compounds are found under the appropriate chapter headings. The compounds for each GC separation are listed in order of elution, but more important, conditions that are likely to separate similar compound types are shown. Part II also contains information on derivatization, as well as on mass spectral interpretation for derivatized and underivatized compounds. Part III, combined with information from a library search, provides a list of ion masses and neutral losses for interpreting unknown compounds. The appendices in Part IV contain a wealth of information of value to the practice of GC and MS. 

The well-known DENDRAL and META-DENDRAL programs (43) are noted as the major AI success in chemical applications over the past decade. However, advances in analytical technology and computer capabilities have led to new approaches (44-56). Information fusion from selected instrumental tools often is a more productive route than exhaustive data analysis from a single source. Furthermore, combination of chromatographic separation with spectral, thermal, and microchemical analyses can be realistically achieved in many laboratories. Generalizing and documenting this trend using an AI approach seemed appropriate at this time. 

Near Infrared Reflectance Analysis (NIRA) is in use at over 5000 sites for the analysis of multiple constituents in food and other products. The technology is based upon correlation transform spectroscopy, which combines NIR spectrophotometry and computerized analysis of a "learning set" of samples to obtain calibrations without the need for detailed spectroscopic knowledge of factors being analyzed. The computer can obtain spectral characteristics of the analyte (based upon a correlation with data from an accepted reference analysis) without separation of the sample s constituents. 

In summary, we have combined state of the art optical multichannel analyzer techniques with well established low repetition rate picosecond laser technology to construct an instrument capable of measuring transient spectra with unprecedented reliability. It is, in its present form, a powerful tool for the investigation of ultrafast processes in biological, chemical, and physical systems. We foresee straightforward extension of the technique to the use of fourth harmonic excitation (at 265 nm) and also a future capability to study gaseous as well as condensed phase samples over a more extended spectral range. 

Unfortunately, the LC-MS combination is less successful. In part, this may be due to technological interfacing problems, but even if these are solved, LC-MS is unlikely to provide the same degree of universality (large molecules will remain a problem), spectral information and reproducibility as the GC-MS combination. For the moment, the combination of LC with a multichannel UV absorption detector is a more realistic proposition. 

The photodiode-array detector is a powerful analytical instrument that has provided enhanced detection capabilities with the addition of detailed spectral information via its multisignal detection technology. Its applications are HPLC based and can be found in basic research, automated analysis, pharmaceutical product development, and the clinical laboratory environment. Through spectral acquisition and analysis, a wealth of information can be obtained about the identity and purity of a compound. Combined with high selectivity and sensitivity, this mode of de-... 

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