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                            Funding & Awards
 Chemometric Processing of DART-HRMS-derived Dark Matter for the Identification of New Psychoactive Substances
Award Information
Awardee
              RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK, THE
Award #
              2017-R2-CX-0020
Funding Category
              Competitive Discretionary
Location
                    ALBANY, NY
Congressional District
              20
Status
              Closed
Funding First Awarded
              2017
Total funding (to date)
              $558,282
Original Solicitation
              NIJ FY17 Research and Development in Forensic Science for Criminal Justice Purposes
Description of original award (Fiscal Year 2017, $558,282)
As submitted by the proposer:
The rapid and continued emergence of new psychoactive substances (NPSs), including synthetic cathinones, cannabinoids, opioids, and tryptamines, has imposed unique challenges on crime labs, primarily because law enforcement agencies have been unable to keep abreast of the influx of novel variants that appear on the market within days-to-weeks after earlier generations of new synthetic structures have been identified and banned.
One of the most significant of these challenges is the resource-intensive and time-consuming nature of the structure elucidation process. Conventional approaches to structure determination are often sub-optimal in this regard because the classes of molecules to which NPS belong often undergo fragmentation by EI-MS that is so extensive as to render the acquired data of little use. Further complicating matters is the challenge toxicologists face in determining the cause of death in overdose cases where the drug that caused death is unknown, and its metabolites, although detected, cannot be structurally characterized because of limited amounts of sample.
The proposed project exploits the unique capabilities of DART-HRMS in retaining parent molecule and fragment ion information (under in-source collision-induced dissociation conditions), for the purpose of elucidation of the structures of novel variants of NPSs.
The approach involves compilation of a training set of DART-HRMS-derived neutral loss or dark matter spectra of known psychoactive substances (specific aims I and II). The neutral loss spectra of each of the four classes of synthetic molecules will be subjected to multivariate statistical analysis to develop a tool to classify known compounds based on shared structural features (specific aim III). The further application of multivariate statistical analysis tools to this data is then used to develop a classification system that permits the sorting and classification of the data from unknown samples in terms of their similarity to the structural features of compounds in the training set (specific aim IV). In specific aim V, we will confirm that parent NPSs from which metabolites produced by human liver enzymes are derived, can be determined using the screening mechanism developed in specific aims I-IV.
Anticipated outcomes include the creation of an accessible neutral loss database against which NPS unknowns can be screened in order to classify them and rapidly identify their structures. Semi-annual and final progress and financial reports as well as scholarly products (e.g., peer reviewed articles) will be produced.
Note: This project contains a research and/or development component, as defined in applicable law, and complies with Part 200 Uniform Requirements - 2 CFR  200.210(a)(14).
ca/ncf



  
Grant-Funded Publications
        
                      DART-HRMS triage approach part 2 – Application to the detection of cannabinoids and terpenes in recreational Cannabis products
                  DART-MS Facilitated Quantification of Cannabinoids in Complex Edible Matrices-Focus on Chocolates and Gelatin-Based Fruit Candies
                  Combined ambient ionization mass spectrometric and chemometric approach for the differentiation of hemp and marijuana varieties of Cannabis sativa
                  Rapid Detection and Quantification of Hallucinogenic Salvinorin A in Commercial Salvia divinorum Products DART-HRMS
                  Revealing the presence of tryptamine new psychoactive substances using fused "neutral loss" spectra derived from DART high-resolution mass spectra
                  DART-HRMS as a triage approach for the rapid analysis of cannabinoid-infused edible matrices, personal-care products and Cannabis sativa hemp plant material
                  Chemometric Processing of DART-HRMS-derived Dark Matter for the Identification of New Psychoactive Substances
                  Identification of the Species Constituents of Maggot Populations Feeding on Decomposing Remains -- Facilitation of the Determination of Post Mortem Interval and Time Since Tissue Infestation Through Application of Machine Learning and Direct Analysis in R
                  An Efficient Ambient Ionization Mass Spectrometric Approach to Detection and Quantification of the Mescaline Content of Commonly Abused Cacti from the Echinopsis Genus
                  Detection and Quantification of Psychoactive N,N-Dimethyltryptamine in Ayahuasca Brews by Ambient Ionization High-Resolution Mass Spectrometry
                  MALDI-mass spectrometry imaging for touch chemistry biometric analysis: Establishment of exposure to nitroaromatic explosives through chemical imaging of latent fingermarks

  
Date Created: September 29, 2017
    
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