Total Ion Spectra versus Segmented Total Ion Spectra as Preprocessing Tools for Gas Chromatography – Mass Spectrometry Data

Adutwum, Lawrence A.; Abel, Robin J.; Harynuk, James J.

doi:10.1111/1556-4029.13657

Cited by 14 publications

(7 citation statements)

References 30 publications

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“…Therefore, there were 133 data objects (9 ILs × 5 substrates × 3 replicates – 2 = 133) for chemometric analysis. As a commonly used data representation for IL classification , TIS was constructed by averaging the mass spectrum across the retention time range between 0–5 min and was used for the construction of partial least squares discriminant analysis (PLS‐DA) models. In PLS‐DA, the latent variables are optimized to have maximum covariance between the X ‐ and the Y ‐scores and then are used for regression with a dependent variable Y .…”

Section: Resultsmentioning

confidence: 99%

“…TIS eliminates the influence of retention time shifts and reduces data size thus facilitates interlaboratory data comparison. Adutwum et al introduced the segmented total ion spectrum (STIS) for analysis of ILs and demonstrated improved prediction accuracies relative to TIS (6). The success of using TIS or STIS data for IL classification indicates that mass spectrometry without chromatographic separation may provide sufficient information for the detection of ILs if the mass flux of material does not saturate the MS detection system.…”

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confidence: 99%

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Detection and Classification of Ignitable Liquid Residues in the Presence of Matrix Interferences by Using Direct Analysis in Real Time Mass Spectrometry,

Barnett

Bailey

Zhang

2019

Journal of Forensic Sciences

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Conventional Gas Chromatography‐Mass Spectrometry (GC‐MS) methods for the analysis of ignitable liquids (ILs) are usually time‐consuming, and the data produced are difficult to interpret. A fast IL screening method using direct analysis in real time mass spectrometry (DART‐MS) is proposed in this study. GC‐MS, QuickStrip DART‐MS, and thermal desorption DART‐MS methods were used to analyze neat ILs and thermal desorption DART‐MS without extraction was used to analyze ILs on five substrates (e.g., carpet, wood, cloth, sand, and paper). Compared to GC‐MS, DART‐MS methods generated different spectral profiles for neat ILs with more peaks in the higher mass range and also provided better detection of less volatile compounds. ILs on substrates were successfully classified (98 ± 1%) using partial least squares discriminant analysis (PLS‐DA) models based on thermal desorption DART‐MS data. This study shows that DART‐MS has great potential for the high‐throughput screening of ILs on substrates.

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Section: Resultsmentioning

confidence: 99%

mentioning

confidence: 99%

Detection and Classification of Ignitable Liquid Residues in the Presence of Matrix Interferences by Using Direct Analysis in Real Time Mass Spectrometry,

Barnett

Bailey

Zhang

2019

Journal of Forensic Sciences

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“…This renders such methods more compatible with experiment with limited number of experiments. A Bayesian method has been successfully used by Adutwum et al for determining the regions of interest [118]. A Bayesian probabilistic model for untargeted peak detection was developed for LC-MS by Woldegebriel et al [119].…”

Section: Recent Developments In Peak Detectionmentioning

confidence: 99%

Recent applications of chemometrics in one‐ and two‐dimensional chromatography

Bos

Knol

Molenaar

et al. 2020

J of Separation Science

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The proliferation of increasingly more sophisticated analytical separation systems, often incorporating increasingly more powerful detection techniques, such as highresolution mass spectrometry, causes an urgent need for highly efficient dataanalysis and optimization strategies. This is especially true for comprehensive twodimensional chromatography applied to the separation of very complex samples. In this contribution, the requirement for chemometric tools is explained and the latest developments in approaches for (pre-)processing and analyzing data arising from oneand two-dimensional chromatography systems are reviewed. The final part of this review focuses on the application of chemometrics for method development and optimization.

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“…An alternative to the TIS was presented which retained partial chromatographic temporal information (Adutwum, Abel, & Harynuk, ). The segmented TIS (STIS) was defined as the TIS calculated over the limited chromatographic profile between adjacent deuterated normal alkanes.…”

Section: Chemometric Studiesmentioning

confidence: 99%

Chemometric applications in fire debris analysis

Sigman

Williams

2020

WIREs Forensic Science

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Chemometric applications related to the analysis of ignitable liquids (ILs) and fire debris samples have evolved over the last 30 years. Most older papers focused on the use of chemometrics for classification of ILs by manufacturer, grade or into classes defined by the American Society for Testing and Material (ASTM) standard test method ASTM E1618. More recently, chemometric studies in fire debris analysis have focused on estimating the strength of the evidence in the form of a likelihood ratio (LR). The progression of chemometric methods from simple classification tasks to the calculation of LRs and statements of evidentiary value has implications across all disciplines of forensic science. Most of the data analyzed by chemometric methods in forensic fire debris analysis come from gas chromatography–mass spectrometry, although several studies have examined data from head space‐mass spectrometry and other sensors. Retention time alignment is a challenge that must be addressed if chemometric methods are intended to have interlaboratory applicability. Several of the reports reviewed here rely on data representations that avoid retention time alignment issues. Attempts to apply chemometric methods to the analysis of ILs and fire debris samples has for the most part been an academic exercise and the results have not made their way into accredited forensic laboratories and established protocols. The chemometric methods are well‐founded in statistical principles and they can provide a means of strengthening forensic fire debris analysis in the future. This article is categorized under: Forensic Chemistry and Trace Evidence > Fire Debris Analysis Forensic Chemistry and Trace Evidence > Trace Evidence Forensic Chemistry and Trace Evidence > Presentation and Evaluation of Forensic Science Output

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Total Ion Spectra versus Segmented Total Ion Spectra as Preprocessing Tools for Gas Chromatography – Mass Spectrometry Data

Cited by 14 publications

References 30 publications

Detection and Classification of Ignitable Liquid Residues in the Presence of Matrix Interferences by Using Direct Analysis in Real Time Mass Spectrometry,

Detection and Classification of Ignitable Liquid Residues in the Presence of Matrix Interferences by Using Direct Analysis in Real Time Mass Spectrometry,

Recent applications of chemometrics in one‐ and two‐dimensional chromatography

Chemometric applications in fire debris analysis

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