Gas chromatographic retention indices

Dupuis F, Dijkstra A (1975) Application of information theory to analytical chemistry. Identification by retrieval of gas chromatographic retention indices. Anal Chem 47 379... 

The 2005 version introduces spectral duplication 190,825 spectra of 163,198 compounds. The library also now contains a collection of gas chromatographic retention indices for 25,728 compounds on nonpolar chromatographic columns, and a collection of 5191 MS-MS spectra of 1920 ions. The latter multiplicity of MS-MS spectra reflects a dependence of the spectrum on the conditions under which it is recorded. 

Garkani-Nejad, Z., Karlovits, M., Demuth, W., Stimpfl, T., Vycudilik, W., Jalah-Heravi, M., Varmuza, K. J. Chromatogr. B. 1028, 2004, 287-295. Prediction of gas chromatographic retention indices of a diverse set of toxicologically relevant compounds. 

Pompe, M., Novic, M. J. Chem. Inf. Comput. Sci. 39, 1999, 59-67. Prediction of gas-chromatographic retention indices using topological descriptors. 

Xu, Q. S., Massart, D. L., Liang, Y. Z., Fang, K. T. J. Chromatogr. A 998, 2003, 155-167. Two-step multivariate adaptive regression splines for modeling a quantitative relationship between gas chromatographic retention indices and molecular descriptors. 

Zenkevich I, Moeder M, Koeller G, Schrader S (2004) Using new structurally related additive schemes in the precalculation of gas chromatographic retention indices of polychlorinated hydroxybiphenyls on HP-5 stationary phase. J. Chromatogr. A 1025 227-236. 

Structure elucidation of semiochemicals by modern NMR-techniques (including HPLC/NMR) is often hampered by the very small amounts of available material and problems in the isolation of pure compounds from the complex mixtures they are embedded in. Thus, the combination of gas chromatography and mass spectrometry, GC/MS, is frequently the method of choice. Determination of the molecular mass of the target compound (by chemical ionisation) and its atomic composition (by high resolution mass spectrometry) as well as a careful use of MS-Ubraries (mass spectra of beetle pheromones and their fragmentation pattern have been described [27]) and gas chromatographic retention indices will certainly facihtate the identification procedure. In addition, the combination of gas chromatography with Fourier-transform infrared spec-... 

Good correlations were also found between molecular connectivity indices of 4//-pyrido[ 1,2-a ]pyrimidin-4-ones and their partition coefficients and chromatographic parameters (83MI7,83MI9). Molar refractions (RM) of five 4//-pyrido[l, 2-a]pyrimidin-4-ones were determined in dioxane, and a good correlation was found between RMs and gas-chromatographic retention indices (/) (87MI2). 

I°) Garzo, G., Fekete, J., Blasco, M. Determination of the gas chromatographic retention indices of various organometallic compounds. Acta Chim. Acad. Sci. Hung. 

P.A. D Agostino and L.R. Provost, Gas Chromatographic retention indices of chemical warfare agents and simulants, J. Chromatogr., 331, 47-54 (1985). 

More precise values for selected physicochemical constants have been established by using the gas chromatographic retention indices of simple aromatic astatine compounds astatobenzene7 79, astatotoluenes77"79, astatohalobenzenes77,78 and astatonitrobenzenes35. 

R.A. de Zeeuw (Ed.), Gas Chromatographic Retention Indices of Toxicologically Relevant Substances on Packed or Capillary Columns with Dimethylsilicone Stationary Phases, 3rd ed.. The International Association of Forensic Toxologists and Deutsche,... 

Buydens, L. and Massart, D.L. (1981). Prediction of Gas Chromatographic Retention Indices from Linear Free Energy and Topological Parameters. Anal.Chem.,53,1990-1993. 

Buydens, L., Coomans, D., Vanbelle, M., Massart, D.L. and Vanden Driessche, R. (1983a). Comparative Study of Topological and Linear Free Energy-Related Parameters for the Prediction of Gas Chromatographic Retention Indices. J.Pharm.ScL, 72,1327. 

Doherty, P.J., Hoes, R.M., Robbat Jr., A. and White, C.M. (1984). Relationship Between Gas Chromatographic Retention Indices and Molecular Connectivities of Nitrated Polycyclic Aromatic Hydrocarbons. Anal.Chem., 56, 2697-2701. 

Heinzer, V.E.F. and Yunes, R.A. (1996). Using Topological Indices in the Prediction of Gas Chromatographic Retention Indices of Linear Alkylbenzene Isomers. J.Chromat., 719A, 462-467. 

Pompe, M., Razinger, M., Novic, M. and Veber, M. (1997). Modelling of Gas Chromatographic Retention Indices Using Counterpropagation Neural Networks. Anal.Chim.Acta, 348, 215-221. 

Sutter, J.M., Peterson, T.A. and Jurs, P.C. (1997). Prediction of Gas Chromatographic Retention Indices of Alkylbenzene. Anal.Chim.Acta, 342,113-122. 

Farkas, O., Heberger, K and Zenkevich, I.G. (2004) Quantitative structure-retention relationships XIV. Prediction of gas chromatographic retention indices for saturated 0-, N-, and S-heterocydic compounds. Chemom. Intell. Lab. Syst., 72, 173-184. 

Ivanciuc, O., Ivanciuc, T., Klein, D.J., Seitz, W.A. and Balaban, A.T. (2001d) Quantitative structure-retention relationships for gas chromatographic retention indices of alkylbenzenes with molecular graph descriptors. SAR e[ QSAR Environ. Res., 11, 419 52. 

Ivanciuc, T. and Ivanciuc, O. (2002) Quantitative structure-retention relationship study of gas chromatographic retention indices for halogenated compounds. Internet Electron.]. Mol. Des., 1,94—107. 

Lu, C., Guo, W., and Yin, C,-S. (2006d) Quantitative structure-retention relationship study of the gas chromatographic retention indices of saturated esters on different stationary phases using novel topological indices. Anal. Chim. Acta, 561, 96-102. 

D Agostino PA and Provost LR (1988). Gas chromatographic retention indices of sulfur vesicants and related compounds. J Chromatogr, 436, 399-411. 

Buydens L, Geerlings P, Massart DL. Prediction of gas chromatographic retention indices with topological, physicochemical and quantum chemical parameters. Anal Chem 1983 55 738-744. 

We will consider a set of n = 16 benzenoid hydrocarbons for which an analysis of the gas Chromatographic retention indices Iff was reported. Among these thae are nine cato-condensed benzenoid hydrocarbons (illustrated in Figure 27) and seven / en-condensed benzenoids (of Figure 28) for which Chromatographic data were analyzed. In cato-condensed benzenoids all carbon atoms are on the molecular periphery, hence the shape profile and the molecular profile (based on all carbon atoms) are the same (Table 23). 

Hobbs J. R. and Conde E. P, Gas chromatographic retention indices for explosives, Adv. Anal. Detect. Explos. Proc. 4th Inter. Symp. Anal. Detect. Explos. September 7-10, 1992 Jerusalem, Israel Yinon J., Ed. Klnwer Academic Pnblishers Dordrecht, Holland, 153-164, 1992. 

Several theories relating molecular properties to perceived odor quality have been advanced. Examples include the work of Wright (16,] ) who links odor quality to molecular vibrations in the far-infrared, and of Amoore (18) who links odor quality to molecular shape, size, and electronic nature and who introduced the concept of primary class. Beets (19) has discussed odor quality relative to molecular shape as represented by oriented profiles, chirality, and functional groups. In a recently published book (20) he has expanded these discussions. Theimer and coworkers (, , 23) have discussed the Importance of the molecular cross-sectional areas, free energies of desorption, and chirality in relation to odor. A discussion of musk odor quality and molecular structure has been presented by Teranishi (24). Laffort and coworkers ( ) have related odor quality to four molecular properties derived from gas chromatographic retention indices measured on four stationary phases. 

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