Identification of Chemical Attribution Signatures of Fentanyl Syntheses Using Multivariate Statistical Analysis of Orthogonal Analytical Data

Mayer, B. P.; Mew, D. A.; DeHope, A.; Spackman, P. E.; Williams, A. M.

doi:10.2172/1366919

Title: Identification of Chemical Attribution Signatures of Fentanyl Syntheses Using Multivariate Statistical Analysis of Orthogonal Analytical Data

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Abstract

Attribution of the origin of an illicit drug relies on identification of compounds indicative of its clandestine production and is a key component of many modern forensic investigations. The results of these studies can yield detailed information on method of manufacture, starting material source, and final product - all critical forensic evidence. In the present work, chemical attribution signatures (CAS) associated with the synthesis of the analgesic fentanyl, N-(1-phenylethylpiperidin-4-yl)-N-phenylpropanamide, were investigated. Six synthesis methods, all previously published fentanyl synthetic routes or hybrid versions thereof, were studied in an effort to identify and classify route-specific signatures. 160 distinct compounds and inorganic species were identified using gas and liquid chromatographies combined with mass spectrometric methods (GC-MS and LCMS/ MS-TOF) in conjunction with inductively coupled plasma mass spectrometry (ICPMS). The complexity of the resultant data matrix urged the use of multivariate statistical analysis. Using partial least squares discriminant analysis (PLS-DA), 87 route-specific CAS were classified and a statistical model capable of predicting the method of fentanyl synthesis was validated and tested against CAS profiles from crude fentanyl products deposited and later extracted from two operationally relevant surfaces: stainless steel and vinyl tile. This work provides the most detailed fentanyl CAS investigation to datemore »« less

Authors:

Mayer, B. P. ^[1]; Mew, D. A. ^[1]; DeHope, A. ^[1]; Spackman, P. E. ^[1]; Williams, A. M. ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Publication Date:: Thu Sep 24 00:00:00 EDT 2015

Research Org.:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1366919

Report Number(s):: LLNL-TR-677480

DOE Contract Number:: AC52-07NA27344

Resource Type:: Technical Report

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 97 MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE

Citation Formats


                    Mayer, B. P., Mew, D. A., DeHope, A., Spackman, P. E., and Williams, A. M. Identification of Chemical Attribution Signatures of Fentanyl Syntheses Using Multivariate Statistical Analysis of Orthogonal Analytical Data.  United States: N. p., 2015. 
        Web.  doi:10.2172/1366919.

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                    Mayer, B. P., Mew, D. A., DeHope, A., Spackman, P. E., & Williams, A. M. Identification of Chemical Attribution Signatures of Fentanyl Syntheses Using Multivariate Statistical Analysis of Orthogonal Analytical Data.  United States.  https://doi.org/10.2172/1366919

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                    Mayer, B. P., Mew, D. A., DeHope, A., Spackman, P. E., and Williams, A. M. 2015.  
        "Identification of Chemical Attribution Signatures of Fentanyl Syntheses Using Multivariate Statistical Analysis of Orthogonal Analytical Data".  United States.  https://doi.org/10.2172/1366919.  https://www.osti.gov/servlets/purl/1366919.

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@article{osti_1366919,

  title        = {Identification of Chemical Attribution Signatures of Fentanyl Syntheses Using Multivariate Statistical Analysis of Orthogonal Analytical Data},

  author       = {Mayer, B. P. and Mew, D. A. and DeHope, A. and Spackman, P. E. and Williams, A. M.},

  abstractNote = {Attribution of the origin of an illicit drug relies on identification of compounds indicative of its clandestine production and is a key component of many modern forensic investigations. The results of these studies can yield detailed information on method of manufacture, starting material source, and final product - all critical forensic evidence. In the present work, chemical attribution signatures (CAS) associated with the synthesis of the analgesic fentanyl, N-(1-phenylethylpiperidin-4-yl)-N-phenylpropanamide, were investigated. Six synthesis methods, all previously published fentanyl synthetic routes or hybrid versions thereof, were studied in an effort to identify and classify route-specific signatures. 160 distinct compounds and inorganic species were identified using gas and liquid chromatographies combined with mass spectrometric methods (GC-MS and LCMS/ MS-TOF) in conjunction with inductively coupled plasma mass spectrometry (ICPMS). The complexity of the resultant data matrix urged the use of multivariate statistical analysis. Using partial least squares discriminant analysis (PLS-DA), 87 route-specific CAS were classified and a statistical model capable of predicting the method of fentanyl synthesis was validated and tested against CAS profiles from crude fentanyl products deposited and later extracted from two operationally relevant surfaces: stainless steel and vinyl tile. This work provides the most detailed fentanyl CAS investigation to date by using orthogonal mass spectral data to identify CAS of forensic significance for illicit drug detection, profiling, and attribution.},

  doi          = {10.2172/1366919},

  url          = {https://www.osti.gov/biblio/1366919},
  journal      = {},
number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 24 00:00:00 EDT 2015},

  month        = {Thu Sep 24 00:00:00 EDT 2015}

}

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