Fixed- and Variable-Temperature Kinetic Models to Predict Evaporation of Petroleum Distillates for Fire Debris Applications
Forensic fire debris analysis focuses on the identification of a foreign ignitable liquid in debris collected from the scene of a suspected intentional fire. Chromatograms of the extracted debris are compared to a suitable reference collection containing chromatograms of unevaporated and evaporated...
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| Format: | Article |
| Language: | English |
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MDPI AG
2018-09-01
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| Series: | Separations |
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| Online Access: | http://www.mdpi.com/2297-8739/5/4/47 |
| _version_ | 1828112514485846016 |
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| author | John W. McIlroy Ruth Waddell Smith Victoria L. McGuffin |
| author_facet | John W. McIlroy Ruth Waddell Smith Victoria L. McGuffin |
| author_sort | John W. McIlroy |
| collection | DOAJ |
| description | Forensic fire debris analysis focuses on the identification of a foreign ignitable liquid in debris collected from the scene of a suspected intentional fire. Chromatograms of the extracted debris are compared to a suitable reference collection containing chromatograms of unevaporated and evaporated ignitable liquids. However, there is no standardized method for the evaporation of ignitable liquids and the process itself can be time consuming, which limits the number of chromatograms of evaporated liquids included in the reference collection. This work describes the development and application of a variable-temperature kinetic model to predict evaporation rate constants and mathematically predict chromatograms corresponding to evaporated ignitable liquids. First-order evaporation rate constants were calculated for 78 selected compounds in diesel, which were used to develop predictive models of evaporation rates. Fixed-temperature models were developed to predict the rate constants at five temperatures (5, 10, 20, 30, 35 °C), yielding a mean absolute percent error (MAPE) of 10.0%. The variable-temperature model was then created from these data by multiple linear regression, yielding a MAPE of 16.4%. The model was applied to generate a reference collection of predicted chromatograms of diesel and kerosene corresponding to a range of evaporation levels. Using the modeled reference collection, successful identification of the liquid and level of evaporation in a test set of chromatograms was demonstrated. |
| first_indexed | 2024-04-11T11:51:36Z |
| format | Article |
| id | doaj.art-104687461e1c438486d7074402b704b9 |
| institution | Directory Open Access Journal |
| issn | 2297-8739 |
| language | English |
| last_indexed | 2024-04-11T11:51:36Z |
| publishDate | 2018-09-01 |
| publisher | MDPI AG |
| record_format | Article |
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| spelling | doaj.art-104687461e1c438486d7074402b704b92022-12-22T04:25:19ZengMDPI AGSeparations2297-87392018-09-01544710.3390/separations5040047separations5040047Fixed- and Variable-Temperature Kinetic Models to Predict Evaporation of Petroleum Distillates for Fire Debris ApplicationsJohn W. McIlroy0Ruth Waddell Smith1Victoria L. McGuffin2Department of Chemistry, Michigan State University, East Lansing, MI 48824, USAForensic Science Program, School of Criminal Justice, Michigan State University, East Lansing, MI 48824, USADepartment of Chemistry, Michigan State University, East Lansing, MI 48824, USAForensic fire debris analysis focuses on the identification of a foreign ignitable liquid in debris collected from the scene of a suspected intentional fire. Chromatograms of the extracted debris are compared to a suitable reference collection containing chromatograms of unevaporated and evaporated ignitable liquids. However, there is no standardized method for the evaporation of ignitable liquids and the process itself can be time consuming, which limits the number of chromatograms of evaporated liquids included in the reference collection. This work describes the development and application of a variable-temperature kinetic model to predict evaporation rate constants and mathematically predict chromatograms corresponding to evaporated ignitable liquids. First-order evaporation rate constants were calculated for 78 selected compounds in diesel, which were used to develop predictive models of evaporation rates. Fixed-temperature models were developed to predict the rate constants at five temperatures (5, 10, 20, 30, 35 °C), yielding a mean absolute percent error (MAPE) of 10.0%. The variable-temperature model was then created from these data by multiple linear regression, yielding a MAPE of 16.4%. The model was applied to generate a reference collection of predicted chromatograms of diesel and kerosene corresponding to a range of evaporation levels. Using the modeled reference collection, successful identification of the liquid and level of evaporation in a test set of chromatograms was demonstrated.http://www.mdpi.com/2297-8739/5/4/47kinetic modelevaporation ratesfraction remainingignitable liquidspetroleum distillates |
| spellingShingle | John W. McIlroy Ruth Waddell Smith Victoria L. McGuffin Fixed- and Variable-Temperature Kinetic Models to Predict Evaporation of Petroleum Distillates for Fire Debris Applications Separations kinetic model evaporation rates fraction remaining ignitable liquids petroleum distillates |
| title | Fixed- and Variable-Temperature Kinetic Models to Predict Evaporation of Petroleum Distillates for Fire Debris Applications |
| title_full | Fixed- and Variable-Temperature Kinetic Models to Predict Evaporation of Petroleum Distillates for Fire Debris Applications |
| title_fullStr | Fixed- and Variable-Temperature Kinetic Models to Predict Evaporation of Petroleum Distillates for Fire Debris Applications |
| title_full_unstemmed | Fixed- and Variable-Temperature Kinetic Models to Predict Evaporation of Petroleum Distillates for Fire Debris Applications |
| title_short | Fixed- and Variable-Temperature Kinetic Models to Predict Evaporation of Petroleum Distillates for Fire Debris Applications |
| title_sort | fixed and variable temperature kinetic models to predict evaporation of petroleum distillates for fire debris applications |
| topic | kinetic model evaporation rates fraction remaining ignitable liquids petroleum distillates |
| url | http://www.mdpi.com/2297-8739/5/4/47 |
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