Journal ArticleDOI
Synthetic fentanyls evaluation and characterization by infrared spectroscopy employing in silico methods
Reads0
Chats0
TLDR
In this article, the authors applied factorial design to decide the best conditions to perform quantum calculations to obtain the infrared spectra of 46 seized nonpharmaceutical fentanyls (NPFs) and used multivariate classification to establish the main spectral characteristics of these substances.About:
This article is published in Computational and Theoretical Chemistry.The article was published on 2021-10-01. It has received 2 citations till now.read more
Citations
More filters
Journal ArticleDOI
Ammonia quantum tunneling in cold rare-gas He and Ar clusters and factorial design approach for methodology evaluation
References
More filters
Journal ArticleDOI
Antipsychotic drug poisoning monitoring of clozapine in urine by using coffee ring effect based surface-enhanced Raman spectroscopy.
TL;DR: A coffee ring effect-based surface-enhanced Raman spectroscopy method was developed and successfully used to monitor antipsychotic poisoning by using urine samples for the first time and has great potential for other drug poisoning monitoring.
Journal ArticleDOI
A structural study of fentanyl by DFT calculations, NMR and IR spectroscopy
Zahra Asadi,Mehdi D. Esrafili,Esmail Vessally,Manzarbanou Asnaashariisfahani,Saeideh Yahyaei,Ali Khani +5 more
TL;DR: In this paper, the geometry optimization is performed using the B3LYP and M06 density functionals with 6-311+G(d) and 6- 311++g(d,p) basis sets.
Book ChapterDOI
Theoretical Methods for Vibrational Spectroscopy and Collision Induced Dissociation in the Gas Phase
TL;DR: This chapter reviews recent advances in theoretical methods to understand and rationalize anharmonic vibrational spectroscopy (IR-MPD and IR-PD) and collision induced dissociations (CID) in the gas phase and gives examples from simple to more complex molecular systems where molecular dynamics was particularly suited to understanding CID experiments.
Journal ArticleDOI
Comparison of several chemometric methods of libraries and classifiers for the analysis of expired drugs based on Raman spectra.
TL;DR: The results obtained from these studies indicated both libraries and classifier methods could detect the expired drugs effectively, and they should be used complementarily in the fast-screening.
Journal ArticleDOI
Novel Search Algorithms for a Mid-Infrared Spectral Library of Cotton Contaminants:
TL;DR: Experiments revealed that the performance of the standard search algorithms depended upon the category of sample being searched and that different algorithms provided complementary information about sample identity, indicating that choosing a single standard algorithm to search the library was not possible.