DOI: 10.1016/s0003-2670(97)00238-9. Computer-assisted IR spectra prediction — linked similarity searches for structures and spectra

Computer-assisted IR spectra prediction — linked similarity searches for structures and spectra

10.1016/s0003-2670(97)00238-9

Crossref journal-article

Elsevier BV

Analytica Chimica Acta (78)

Bibliography

Baumann, K., & Clerc, J. T. (1997). Computer-assisted IR spectra prediction â linked similarity searches for structures and spectra. Analytica Chimica Acta, 348(1â3), 327â343.

Authors 2

K. Baumann (first)
J.T. Clerc (additional)

References 24 Referenced 47

{'key': '10.1016/S0003-2670(97)00238-9_BIB1', 'first-page': '145', 'article-title': 'Automated spectra interpretation and library search systems', 'volume': 'vol. 1', 'author': 'Clerc', 'year': '1987'} / Automated spectra interpretation and library search systems by Clerc (1987)
10.1016/0169-7439(95)80037-A / Chemom. Intell. Lab. Sys. / Pattern recognition, reflections from a chemometric point of view by Lewi (1995)
10.1016/0003-2670(96)00203-6 / Anal. Chim. Acta / Simulation of infra red spectra using neural networks based on semiempirical and empirical data by Weigel (1996)
10.1016/0169-7439(93)89005-U / Chemom. Intell. Lab. Sys. / Prediction of infrared spectra from chemical structures of organic compounds using neural networks by Affolter (1993)
10.1021/ci00067a013 / J. Chem. Inf. Comput. Sci. / Simulation of Infrared spectra: An infrared spectral simulation program (SIRS) which uses DARC topological substructures by Dubois (1990)
{'article-title': 'Similarity and clustering in chemical information systems', 'year': '1987', 'author': 'Willet', 'key': '10.1016/S0003-2670(97)00238-9_BIB6'} / Similarity and clustering in chemical information systems by Willet (1987)
10.1002/qsar.19860050105 / Quant. Struct.-Act. Relat / A comparison of some measures for the determination of inter-molecular structural similarity by Willet (1986)
10.1002/cem.1180070607 / J. Chemom. / Effect of standardisation on fragment-based measures of structural similarity by Bath (1993)
{'issue': 'C', 'key': '10.1016/S0003-2670(97)00238-9_BIB9', 'first-page': '3702', 'article-title': 'Analysis of structural characteristics of chemical compounds in a large computer-based file. Part 2. Atom centred fragments', 'author': 'Adamson', 'year': '1970', 'journal-title': 'J. Chem. Soc.'} / J. Chem. Soc. / Analysis of structural characteristics of chemical compounds in a large computer-based file. Part 2. Atom centred fragments by Adamson (1970)
10.1016/S0003-2670(00)82065-6 / Anal. Chim. Acta / Versatile topological structure descriptor for quantitative structure/property studies by Clerc (1990)
10.1016/S0003-2670(00)82004-8 / Anal. Chim. Acta / The characterisation of structure by computer by Munk (1989)
{'key': '10.1016/S0003-2670(97)00238-9_BIB12', 'first-page': '1087A', 'article-title': 'Computer-assisted structure elucidation. Part 2. Indirect database approaches and established systems', 'volume': '65', 'author': 'Warr', 'year': '1993', 'journal-title': 'Anal. Chem.'} / Anal. Chem. / Computer-assisted structure elucidation. Part 2. Indirect database approaches and established systems by Warr (1993)
10.1007/BF01244838 / Mikrochim. Acta [Wien] / A neural network approach to infrared spectrum interpretation by Robb (1990)
10.1007/BF01245535 / Mikrochim. Acta [Wien] / Neural network models for infrared spectrum interpretation by Munk (1991)
10.1021/ci00025a013 / J. Chem. Inf. Comput. Sci. / Investigation of infrared spectrastructure correlation using Kohonen and Counterpropagation neural network by Novic (1995)
10.1021/ac60351a041 / Anal. Chem. / Computer retrieval of infrared spectra by a correlation coefficient method by Tanabe (1975)
{'year': '1992', 'series-title': 'Numerical Recipes in Pascal', 'author': 'Press', 'key': '10.1016/S0003-2670(97)00238-9_BIB17'} / Numerical Recipes in Pascal by Press (1992)
{'year': '1995', 'series-title': 'Statistische Datenanalyse', 'author': 'Stahel', 'key': '10.1016/S0003-2670(97)00238-9_BIB18'} / Statistische Datenanalyse by Stahel (1995)
Chemical Concepts, Weinheim, Germany, P.O. Box 102 02, D-69442.
10.1016/0306-4573(81)90026-1 / Inform. Proc. Manag. / A fast procedure for the calculation of similarity coefficients in automatic classification by Willet (1981)
10.1177/016555158300600204 / J. Inform. Sci. / A review of the use of inverted files for best match searching in information retrieval systems by Perry (1983)
{'year': '1984', 'series-title': 'Statistics for analytical chemistry', 'author': 'Miller', 'key': '10.1016/S0003-2670(97)00238-9_BIB22'} / Statistics for analytical chemistry by Miller (1984)
10.1214/aoms/1177730491 / Ann. Math. Statist. / On a test of whether one of two random variables is stochastically larger than the other by Mann (1947)
{'year': '1992', 'series-title': 'Angewandte Statistik', 'author': 'Sachs', 'key': '10.1016/S0003-2670(97)00238-9_BIB23_2'} / Angewandte Statistik by Sachs (1992)

Dates

Type	When
Created	22 years, 4 months ago (April 30, 2003, 1:18 p.m.)
Deposited	6 years, 4 months ago (April 25, 2019, 6:26 a.m.)
Indexed	1 month, 3 weeks ago (July 4, 2025, 8:45 a.m.)
Issued	28 years ago (Aug. 1, 1997)
Published	28 years ago (Aug. 1, 1997)
Published Print	28 years ago (Aug. 1, 1997)

Funders 0

None

BibTeX

@article{Baumann_1997, title={Computer-assisted IR spectra prediction — linked similarity searches for structures and spectra}, volume={348}, ISSN={0003-2670}, url={http://dx.doi.org/10.1016/s0003-2670(97)00238-9}, DOI={10.1016/s0003-2670(97)00238-9}, number={1–3}, journal={Analytica Chimica Acta}, publisher={Elsevier BV}, author={Baumann, K. and Clerc, J.T.}, year={1997}, month=aug, pages={327–343} }

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