caa a22 4500 467995990 CHVBK 20180323112557.0 cr unu---uuuuu 170328e19900501xx s 000 0 eng 10.1007/BF01244838 doi (NATIONALLICENCE)springer-10.1007/BF01244838 A neural network approach to infrared spectrum interpretation [Elektronische Daten] [Ernest Robb, Morton Munk] The simple linear neural network model was investigated as a method for automated interpretation of infrared spectra. The model was trained using a database of infrared spectra of organic compounds of known structure. The model was able to learn, without any prior input of spectrum-structure correlations, to recognize and identify 76 functional groupings with accuracies ranging from fair to excellent. The effect of network input parameters and of training set composition were studied, and several sources of spurious correlations were identified and corrected. Springer-Verlag, 1990 machine interpretation of spectra nationallicence infrared spectrum interpretation nationallicence computer assisted structure elucidation nationallicence neural networks nationallicence Robb Ernest Department of Chemistry and Chemical Engineering, Stevens Institute of Technology, 07030, Hoboken, NJ, USA aut Munk Morton Department of Chemistry, Arizona State University, 85287-1604, Tempe, AZ, USA aut Microchimica Acta Springer-Verlag 100/3-4(1990-05-01), 131-155 0026-3672 100:3-4<131 1990 100 604 https://doi.org/10.1007/BF01244838 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF01244838 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Robb Ernest Department of Chemistry and Chemical Engineering, Stevens Institute of Technology, 07030, Hoboken, NJ, USA aut NATIONALLICENCE 700 1- Munk Morton Department of Chemistry, Arizona State University, 85287-1604, Tempe, AZ, USA aut NATIONALLICENCE 773 0- Microchimica Acta Springer-Verlag 100/3-4(1990-05-01), 131-155 0026-3672 100:3-4<131 1990 100 604 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer