PMID- 27936426
OWN - NLM
STAT- MEDLINE
DCOM- 20180615
LR  - 20180615
IS  - 1872-6283 (Electronic)
IS  - 0379-0738 (Linking)
VI  - 270
DP  - 2017 Jan
TI  - Statistical comparison of mass spectra for identification of amphetamine-type 
      stimulants.
PG  - 111-120
LID - S0379-0738(16)30489-3 [pii]
LID - 10.1016/j.forsciint.2016.11.013 [doi]
AB  - A method for the statistical comparison of mass spectral data is demonstrated for 
      applications in controlled substance analysis. The method uses an unequal 
      variance t-test at each mass-to-charge ratio in the scan range to determine if 
      two spectra are statistically associated or discriminated. If the two spectra are 
      associated, a random-match probability is calculated to estimate the likelihood 
      that the mass spectral fragmentation pattern in question occurs by random chance 
      alone. If the two spectra are discriminated, the fragment ions responsible for 
      the discrimination are determined. In this work, mass spectral data from case 
      samples containing amphetamine, methamphetamine, 3,4-methylenedioxyamphetamine 
      (MDA), 3,4-methylenedioxymethamphetamine (MDMA), phentermine, and psilocin were 
      investigated. All spectra were collected in an accredited forensic laboratory 
      using routine methods for controlled substance analysis. Using the statistical 
      method, spectra of case samples were statistically associated to the 
      corresponding reference standard at the 99.9% confidence level. In these 
      instances, random-match probabilities ranged from 10(-39) to 10(-29), indicating 
      the probability that the characteristic fragmentation pattern occurred by random 
      chance is extremely small. Further, spectra of case samples were discriminated 
      from other reference standards at the 99.9% or 99.0% confidence level, with 1-26 
      ions responsible for discrimination in each comparison.
CI  - Copyright (c) 2016 Elsevier Ireland Ltd. All rights reserved.
FAU - Bodnar Willard, Melissa A
AU  - Bodnar Willard MA
AD  - Department of Chemistry, Michigan State University, East Lansing, MI 48824, 
      United States; Forensic Science Program, School of Criminal Justice, Michigan 
      State University, East Lansing, MI 48824, United States.
FAU - McGuffin, Victoria L
AU  - McGuffin VL
AD  - Department of Chemistry, Michigan State University, East Lansing, MI 48824, 
      United States. Electronic address: mcguffin@msu.edu.
FAU - Smith, Ruth Waddell
AU  - Smith RW
AD  - Forensic Science Program, School of Criminal Justice, Michigan State University, 
      East Lansing, MI 48824, United States. Electronic address: rwsmith@msu.edu.
LA  - eng
PT  - Comparative Study
PT  - Journal Article
DEP - 20161122
PL  - Ireland
TA  - Forensic Sci Int
JT  - Forensic science international
JID - 7902034
RN  - 0 (Amphetamines)
RN  - 0 (Central Nervous System Stimulants)
RN  - 2RV7212BP0 (Psilocybin)
RN  - C045TQL4WP (Phentermine)
RN  - CMS88KUW0G (psilocin)
SB  - IM
MH  - Amphetamines/*chemistry
MH  - Central Nervous System Stimulants/*chemistry
MH  - Humans
MH  - *Mass Spectrometry
MH  - Phentermine/chemistry
MH  - Psilocybin/analogs & derivatives/chemistry
MH  - *Statistics as Topic
OTO - NOTNLM
OT  - Amphetamine-type stimulants
OT  - Controlled substance identification
OT  - Gas chromatography-mass spectrometry
OT  - Mass spectral comparison
EDAT- 2016/12/10 06:00
MHDA- 2018/06/16 06:00
CRDT- 2016/12/10 06:00
PHST- 2016/08/25 00:00 [received]
PHST- 2016/11/08 00:00 [accepted]
PHST- 2016/12/10 06:00 [pubmed]
PHST- 2018/06/16 06:00 [medline]
PHST- 2016/12/10 06:00 [entrez]
AID - S0379-0738(16)30489-3 [pii]
AID - 10.1016/j.forsciint.2016.11.013 [doi]
PST - ppublish
SO  - Forensic Sci Int. 2017 Jan;270:111-120. doi: 10.1016/j.forsciint.2016.11.013. 
      Epub 2016 Nov 22.