Gas Chromatographic Retention Indices of Toxicologically Relevant Substances on Packed or Capillary Columns with Dimethylsilicone Stationary Phases, 3rd Revised and Enlarged Edition (Deutsche Forschungsgemeinschaft Commission for Clinical-Toxicological Analysis)

Prediction of gas chromatographic retention indices based on compound structure is an important task for analytical chemistry. The predicted retention indices can be used as a reference in a mass spectrometry library search despite the fact that their accuracy is worse in comparison with the experimental reference ones. In the last few years, deep learning was applied for this task. The use of deep learning drastically improved the accuracy of retention index prediction for non-polar stationary phases. In this work, we demonstrate for the first time the use of deep learning for retention index prediction on polar (e.g., polyethylene glycol, DB-WAX) and mid-polar (e.g., DB-624, DB-210, DB-1701, OV-17) stationary phases. The achieved accuracy lies in the range of 16–50 in terms of the mean absolute error for several stationary phases and test data sets. We also demonstrate that our approach can be directly applied to the prediction of the second dimension retention times (GC × GC) if a large enough data set is available. The achieved accuracy is considerably better compared with the previous results obtained using linear quantitative structure-retention relationships and ACD ChromGenius software. The source code and pre-trained models are available online.

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A new approach to the prediction of gas chromatographic retention indices from physico-chemical constants

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19912042 ◽

1991 ◽

Vol 56 (10) ◽

pp. 2042-2054 ◽

Cited By ~ 15

Author(s):

Igor G. Zenkevich ◽

Lyudmila M. Kuznetsova

Keyword(s):

Molecular Weight ◽

Stationary Phases ◽

Retention Indices ◽

Molar Refraction ◽

Boiling Temperature ◽

Chromatographic Retention ◽

New Approach ◽

Physico Chemical ◽

Gas Chromatographic Retention Indices ◽

Chromatographic Retention Indices

A general approach is proposed to the calculation of gas chromatographic retention indices (RI) of organic compounds on standard polydimethylsiloxane stationary phases based on their principal physico-chemical constants such as the boiling temperature, molar refraction or molecular weight. A combination of logical criteria was established for comparing functions of the above parameters for the identification of substances whose RI values are only determined by their boiling temperatures. It is demonstrated that within homologous series, the dependence of the RI value on the boiling temperature or any additive molecular parameter (molecular weight, molar refraction, number of carbon atoms in the molecule, etc.) is nonlinear. If this dependence is taken into account, the RI value of any organic compound can be predicted with a precision comparable to the standard deviation of the statistically processed values determined in nonequivalent conditions.

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Anomalous temperature dependence of gas chromatographic retention indices of polar compounds on non-polar stationary phases

Journal of Chromatography A ◽

10.1016/j.chroma.2016.03.079 ◽

2016 ◽

Vol 1445 ◽

pp. 126-134 ◽

Cited By ~ 5

Author(s):

Alexander A. Pavlovskii ◽

Károly Héberger ◽

Igor G. Zenkevich

Keyword(s):

Temperature Dependence ◽

Stationary Phases ◽

Polar Compounds ◽

Retention Indices ◽

Chromatographic Retention ◽

Anomalous Temperature Dependence ◽

Anomalous Temperature ◽

Gas Chromatographic Retention Indices ◽

Chromatographic Retention Indices

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Gas chromatographic retention indices for N-substituted amino s-triazines on capillary columns. Part V. Temperature dependence of the retention index

Journal of the Serbian Chemical Society ◽

10.2298/jsc0311825m ◽

2003 ◽

Vol 68 (11) ◽

pp. 825-831 ◽

Cited By ~ 2

Author(s):

Dusan Mijin ◽

Dusan Antonovic ◽

Bratislav Jovanovic

Keyword(s):

Temperature Dependence ◽

Retention Index ◽

Linear Equations ◽

Capillary Columns ◽

Retention Indices ◽

Chromatographic Retention ◽

Column Temperature ◽

Temperature Range ◽

Gas Chromatographic Retention Indices ◽

Chromatographic Retention Indices

The temperature dependence of the retention index was studied for N-substituted amino s-triazines on DB-1, DB-5 and DB-WAX capillary columns within the temperature range 190?230 ?C. Two linear equations with the column temperature and its reciprocal as variables were studied. The first one shows a slightly better precision for 2,4-bis(alky lamino)-6-chloro-s-triazines and 2-alkylamino-4,6-dichloro-s-triazines while the second one shows a better precision for 2,4-bis(cycloalkylamino)-6-chloro-s-triazines.

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