The 1H <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.svg"><mml:mrow><mml:msub><mml:mi>T</mml:mi><mml:mn>1</mml:mn></mml:msub></mml:mrow></mml:math> dispersion curve of fentanyl citrate to identify NQR parameters

Malone, Michael W.; Espy, Michelle A.; Sun, He; Janicke, Michael T.; Williams, Robert F.

doi:10.1016/j.ssnmr.2020.101697

Cited by 4 publications

(7 citation statements)

References 20 publications

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“…3). However, in both cases, higher Q is likely to result in a longer recovery time, which is problematic for some applications ( 25 , 31 , 68 ). Ultimately, the benefits of the resonant-induction amplification method are limited, as the SNR upper bound is the same for both diamond RF magnetometer and inductive coil detection, and the method may not be compatible with remote detection.…”

Section: Discussionmentioning

confidence: 99%

“…An order-of-magnitude improvement in diamond RF magnetometer sensitivity would already provide a superior SNR. Such a device could find application as a noncontact detector of pharmaceutical compounds, such as synthetic opioids like fentanyl, which require high sensitivity and a short recovery time (31). Beyond NQR spectroscopy, our device may also be used in applications such as magnetic induction tomography (69,70), underwater communication (71,72), or the search for exotic spin interactions (73)(74)(75).…”

Section: Sensor Comparison For Remote Standoff Detectionmentioning

confidence: 99%

“…NQR spectroscopy is a solid-state analysis technique that provides a unique chemical fingerprint based on the coupling of nuclear quadrupole moments to their local electric field gradients (27,28). NQR spectroscopy is used to identify powder substances in ambient conditions for security (29)(30)(31) and pharmaceutical (32)(33)(34) applications and to study the temperature-dependent properties of single-crystal materials (35)(36)(37)(38)(39). These applications typically require the ability to detect kilohertz to megahertz frequencies, at low-bias magnetic fields ≲1 mT, with femtotesla sensitivity (40).…”

Section: Introductionmentioning

confidence: 99%

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Nuclear quadrupole resonance spectroscopy with a femtotesla diamond magnetometer

et al. 2023

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Radio frequency (RF) magnetometers based on nitrogen vacancy centers in diamond are predicted to offer femtotesla sensitivity, but previous experiments were limited to the picotesla level. We demonstrate a femtotesla RF magnetometer using a diamond membrane inserted between ferrite flux concentrators. The device provides ~300-fold amplitude enhancement for RF magnetic fields from 70 kHz to 3.6 MHz, and the sensitivity reaches ~70 fT√s at 0.35 MHz. The sensor detected the 3.6-MHz nuclear quadrupole resonance (NQR) of room-temperature sodium nitrite powder. The sensor’s recovery time after an RF pulse is ~35 μs, limited by the excitation coil’s ring-down time. The sodium-nitrite NQR frequency shifts with temperature as −1.00±0.02 kHz/K, the magnetization dephasing time is T 2 *=887±51 μs, and multipulse sequences extend the signal lifetime to 332±23 ms, all consistent with coil-based studies. Our results expand the sensitivity frontier of diamond magnetometers to the femtotesla range, with potential applications in security, medical imaging, and materials science.

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Section: Discussionmentioning

confidence: 99%

Section: Sensor Comparison For Remote Standoff Detectionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Nuclear quadrupole resonance spectroscopy with a femtotesla diamond magnetometer

et al. 2023

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“…Other analytical tools are also reported to be used to detect illicit substances, such as fentanyl, including Fourier transform infrared (FT-IR) spectroscopy, 11 surface-enhanced Raman spectroscopy, 12 X-ray diffraction (XRD) spectroscopy, 13 vis) spectroscopy, 14 UV-excited resonance Raman spectroscopy, 15 and nuclear quadrupole resonance (NQR) spectroscopy. 16 Although there are such existing methodologies available, these still suffer due to the inability of miniaturization, which results in the lack of field deploy ability along with high-cost sophisticated instrumentation, which needs trained personnel to operate. Also, it has been found that these tools suffer a lot in the cases of determination of mixed samples, especially with common analogues, which is extremely critical from a forensic point of view.…”

Section: Introductionmentioning

confidence: 99%

“…These tools are known for their capability to detect trace levels of fentanyl, even when mixed with other samples. Other analytical tools are also reported to be used to detect illicit substances, such as fentanyl, including Fourier transform infrared (FT-IR) spectroscopy, surface-enhanced Raman spectroscopy, X-ray diffraction (XRD) spectroscopy, ultraviolet–visible (UV–vis) spectroscopy, UV-excited resonance Raman spectroscopy, and nuclear quadrupole resonance (NQR) spectroscopy . Although there are such existing methodologies available, these still suffer due to the inability of miniaturization, which results in the lack of field deploy ability along with high-cost sophisticated instrumentation, which needs trained personnel to operate.…”

Section: Introductionmentioning

confidence: 99%

Naloxone-AuNPs@ZIF-8-Based Impedimetric Sensor Platform for Ultrasensitive Detection of Fentanyl and Fabrication of Fen-Track Prototype for Real-Field Analysis

Paul,

Banga,

Muthukumar

et al. 2023

ACS Appl. Mater. Interfaces

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Opioids are considered to be a global threat, and we are facing the worst opioid crisis of the decade. Synthetic opioids like fentanyl are highly potent and deadly toward human body, and hence its detection is an inevitable requirement globally. Naloxone is known for its antagonist property toward fentanyl, and we performed computational simulations to find their interactions and use this principle to build the first of a kind impedimetric sensor device, transduced by 3D-ZIF-8 with in situ encapsulated naloxone-gold nanoparticles. The probe is synthesized using a unique encapsulation strategy, thoroughly characterized by various physicochemical and microscopic tools. The sensor is highly selective toward fentanyl and can detect fentanyl up to 100 ppm in a synthetic sample. A prototype device is also built based on the synthetic calibration and applied to the spiked urine sample, and the performance is evaluated using statistical and machine learning tools.

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Effect of Dynamical Motion in ab Initio Calculations of Solid-State Nuclear Magnetic and Nuclear Quadrupole Resonance Spectra

Wagle,

Rehn,

Mattsson

et al. 2024

Chem. Mater.

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Solid-state nuclear magnetic resonance (SSNMR) and nuclear quadrupole resonance (NQR) spectra provide detailed information about the electronic and atomic structure of solids. Modern ab initio methods such as density functional theory (DFT) can be used to calculate NMR and NQR spectra from firstprinciples, providing a meaningful avenue to connect theory and experiment. Prediction of SSNMR and NQR spectra from DFT relies on accurate calculation of the electric field gradient (EFG) tensor associated with the potential of electrons at the nuclear centers. While static calculations of EFGs are commonly seen in the literature, the effects of dynamical motion of atoms in molecules and solids have been less explored. In this study, we develop a method to calculate EFGs of solids while taking into account the dynamics of atoms through DFT-based molecular dynamics simulations. The method we develop is general, in the sense that it can be applied to any material at any desired temperature and pressure. Here, we focus on application of the method to NaNO 2 and study in detail the EFGs of 14 N, 17 O, and 23 Na. We find in the cases of 14 N and 17 O that the dynamical motion of the atoms can be used to calculate mean EFGs that are in closer agreement with experiments than those of static calculations. For 23 Na, we find a complex behavior of the EFGs when atomic motion is incorporated that is not at all captured in static calculations. In particular, we find a distribution of EFGs that is influenced strongly by the local (changing) bond environment, with a pattern that reflects the coordination structure of 23 Na. We expect the methodology developed here to provide a path forward for understanding materials in which static EFG calculations do not align with experiments.

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The 1H T1 dispersion curve of fentanyl citrate to identify NQR parameters

Cited by 4 publications

References 20 publications

Nuclear quadrupole resonance spectroscopy with a femtotesla diamond magnetometer

Nuclear quadrupole resonance spectroscopy with a femtotesla diamond magnetometer

Naloxone-AuNPs@ZIF-8-Based Impedimetric Sensor Platform for Ultrasensitive Detection of Fentanyl and Fabrication of Fen-Track Prototype for Real-Field Analysis

Effect of Dynamical Motion in ab Initio Calculations of Solid-State Nuclear Magnetic and Nuclear Quadrupole Resonance Spectra

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