Gas chromatography-mass spectroscopy optimization by computer simulation, application to the analysis of 93 volatile organic compounds in workplace ambient air.

GC-MS optimization method including both advantages from chromatographic separation and mass spectrometric detection was designed for a set of 93 volatile organic compounds. Only a few experiments were necessary to determine the thermodynamic retention parameters for all compounds on a RTX-VMS column. From these data, computer simulation was used in order to predict the retention times of the compounds in temperature programmed gas chromatography. Then, an automatic selection of ions from the NIST database was performed and compared to the optimum conditions (full separation of VOC). This simulation-selection procedure was used to screen a numerous set of GC and MS conditions in order to quickly design a GC-MS method whatever the set of compounds considered.

[1]  R. W. Siergiej,et al.  Accuracy of computer-simulated gas chromatographic separations based on a linear elution strength model , 1992 .

[2]  G. Reglero,et al.  Prediction of the separation in gas chromatography : Application to the Analysis of Mixtures with Mixed Stationary Phases and Temperature Programming , 1987 .

[3]  A. Mahvi,et al.  Indoor contaminants from Hardcopy Devices: Characteristics of VOCs in photocopy centers , 2012 .

[4]  J. Giddings.  Retention times in programmed temperature gas chromatography , 1960 .

[5]  Chien-Hou Wu,et al.  Determination of volatile organic compounds in workplace air by multisorbent adsorption/thermal desorption-GC/MS. , 2004, Chemosphere.

[6]  S. L. Vent,et al.  Calculation of programmed temperature gas chromatography characteristics from isothermal data: IV. Prediction of peak widths , 1994 .

[7]  Ki‐Hyun Kim,et al.  Effect of standard phase differences between gas and liquid and the resulting experimental bias in the analysis of gaseous volatile organic compounds. , 2012, Analytica chimica acta.

[8]  L. Snyder,et al.  Computer simulation as an aid in method development for gas chromatography : I. The accurate prediction of separation as a function of experimental conditions , 1991 .

[9]  T. Salthammer,et al.  Determination of VOC and TVOC in Air Using Thermal Desorption GC-MS – Practical Implications for Test Chamber Experiments , 2005 .

[10]  S. L. Vent,et al.  Calculation of programmed temperature gas chromatography characteristics from isothermal data: V. Prediction of peak asymmetries and resolution characteristics , 1994 .

[11]  G. Castello,et al.  Theoretical calculation of gas hold-up time in capillary gas chromatography. Influence of column, instrument parameters and analysis conditions and comparison of different methods of dead time determination , 1994 .

[12]  A. M. Nardillo,et al.  Retention in multistep programmed-temperature gas chromatography and flow control Linear head pressure programs , 1997 .

[13]  E. Dose.  Off-line optimization of gas chromatographic temperature programs , 1987 .

[14]  G. Castello,et al.  Fast and accurate method for the automatic prediction of programmed-temperature retention times , 1994 .

[15]  Chia-wei Lee,et al.  Characteristics and health impacts of volatile organic compounds in photocopy centers. , 2006, Environmental research.

[16]  J. Giddings,et al.  Dynamics of Chromatography: Principles and Theory , 2002 .

[17]  Engracia Madejón,et al.  Use of electronic nose and GC-MS in detection and monitoring some VOC , 2012 .

[18]  J. Dolan,et al.  Computer simulation as an aid in method development for gas chromatography : III. Examples of its application , 1991 .

[19]  S. L. Vent,et al.  Calculation of programmed temperature gas chromatography characteristics from isothermal data : I. Theory and computational procedures , 1987 .

[20]  G. G. Stokes.  "J." , 1890, The New Yale Book of Quotations.

[21]  Fredrik Aldaeus,et al.  Retention time prediction of compounds in Grob standard mixture for apolar capillary columns in temperature-programmed gas chromatography , 2009, Analytical and bioanalytical chemistry.

[22]  A. M. Nardillo,et al.  Integration of the equation of peak motion in programmed-pressure and -temperature gas chromatography , 1997 .

[23]  S. L. Vent,et al.  Calculation of programmed temperature gas chromatography characteristics from isothermal data : II. Predicted retention times and elution temperatures , 1990 .

[24]  Ki‐Hyun Kim,et al.  Conditions for the optimal analysis of volatile organic compounds in air with sorbent tube sampling and liquid standard calibration: demonstration of solvent effect , 2013, Analytical and Bioanalytical Chemistry.

[25]  Fredrik Aldaeus,et al.  Prediction of retention times and peak widths in temperature-programmed gas chromatography using the finite element method. , 2009, Journal of chromatography. A.

[26]  Measurement of toxic volatile organic compounds in indoor air of semiconductor foundries using multisorbent adsorption/thermal desorption coupled with gas chromatography-mass spectrometry. , 2003, Journal of chromatography. A.

[27]  J. Dolan,et al.  Computer simulation as an aid in method development for gas chromatography : II. Changes in band spacing as a function of temperature , 1991 .

[28]  J. Harynuk,et al.  Prediction of gas chromatographic retention time via an additive thermodynamic model. , 2010, Journal of chromatography. A.

[29]  Fredrik Aldaeus,et al.  Prediction of retention times of polycyclic aromatic hydrocarbons and n-alkanes in temperature-programmed gas chromatography , 2007, Analytical and bioanalytical chemistry.

[30]  P N Breysse,et al.  An evaluation of employee exposure to volatile organic compounds in three photocopy centers. , 2000, Environmental research.

[31]  C. Poole,et al.  Computer-assisted optimization of the gas chromatographic separation of equine estrogens. , 1993, Journal of chromatography.

[32]  E. Dose.  Simulation of gas chromatographic retention and peak width using thermodynamic retention indexes , 1987 .

[33]  J. Dolan,et al.  Computer simulation (based on a linear-elution-strength approximation) as an aid for optimizing separations by programmed-temperature gas chromatography. , 1990, Analytical chemistry.

[34]  A. M. Nardillo,et al.  Theoretical and practical aspects of flow control in programmed-temperature gas chromatography , 1997 .