Collision Energy Research Articles

The initial sticking of high velocity water onto graphite under non-equilibrium supersonic flow conditions.

In this paper, we present a combined experimental and theoretical study that explored the initial sticking of water on cooled surfaces. Specifically, these ultra-high vacuum gas-surface scattering experiments utilized supersonic molecular beam techniques in conjunction with a cryogenically cooled highly oriented pyrolytic graphite crystal, giving control over incident kinematic conditions. The D2O translational energy spanning 300-750meV, the relative D2O flux, and the incident angle could all be varied independently. Three different experimental measurements were made. One involved measuring the total amount of D2O scattering as a function of surface temperature to determine the onset of sticking under non-equilibrium gas-surface collision conditions. Another measurement used He specular scattering to assess structural and coverage information for the interface during D2O adsorption. Finally, we used time-of-flight (TOF) measurements of the scattered D2O to determine how energy is exchanged with the graphite surface at surface temperatures above and near the conditions needed for gaseous condensation. For comparison and elaboration of the roles that internal degrees of freedom play in this process, we also did similar TOF measurements using another mass 20 incident particle, atomic neon. Enriching this study are precise molecular dynamics simulations that elaborate on gas-surface energy transfer and the roles of molecular degrees of freedom in gas-surface collisional energy exchange processes. This study furthers our fundamental understanding of energy exchange and the onset of sticking and ultimately gaseous condensation for gas-surface encounters occurring under high-velocity flows.

Mixed quantum/classical theory (MQCT) approach to the dynamics of molecule-molecule collisions in complex systems.

We developed a general theoretical approach and a user-ready computer code that permit study of the dynamics of collisional energy transfer and ro-vibrational energy exchange in complex molecule-molecule collisions. The method is a mixture of classical and quantum mechanics. The internal ro-vibrational motion of collision partners is treated quantum mechanically using a time-dependent Schrödinger equation that captures many quantum phenomena including state quantization and zero-point energy, propensity and selection rules for state-to-state transitions, quantum symmetry and interference phenomena. A significant numerical speed up is obtained by describing the translational motion of collision partners classically, using the Ehrenfest mean-field trajectory approach. Within this framework a family of approximate methods for collision dynamics is developed. Several benchmark studies for diatomic and triatomic molecules, such as H2O and ND3 collided with He, H2 and D2, show that the results of MQCT are in good agreement with full-quantum calculations in a broad range of energies, especially at high collision energies where they become nearly identical to the full quantum results. Numerical efficiency of the method and massive parallelism of the MQCT code permit us to embrace some of the most complicated collisional systems ever studied, such as C6H6 + He, CH3COOH + He and H2O + H2O. Application of MQCT to the collisions of chiral molecules such as CH3CHCH2O + He, and to molecule-surface collisions is also possible and will be pursued in the future.

Dynamics of carbene formation in the reaction of methane with the tantalum cation in the gas phase.

The controlled activation of methane has drawn significant attention throughout various disciplines over the last few decades. In gas-phase experiments, the use of model systems with reduced complexity compared to condensed-phase catalytic systems allows us to investigate the intrinsic reactivity of elementary reactions down to the atomic level. Methane is rather inert in chemical reactions, as the weakening or cleavage of a C-H bond is required to make use of methane as C1-building block. The simplest model system for transition-metal-based catalysts is a mono-atomic metal ion. Only a few atomic transition-metal cations activate methane at room temperature. One of the most efficient elements is tantalum, which forms a carbene and releases molecular hydrogen in the reaction with methane: Ta+ + CH4 → TaCH2+ + H2. The reaction takes place at room temperature due to efficient intersystem crossing from the quintet to the triplet surface, i.e., from the electronic ground state of the tantalum cation to the triplet ground state of the tantalum carbene. This multi-state reactivity is often seen for reactions involving transition-metal centres, but leads to their theoretical treatment being a challenge even today. Chemical reactions, or to be precise reactive collisions, are dynamic processes making their description even more of a challenge to experiment and theory alike. Experimental energy- and angle-differential cross sections allow us to probe the rearrangement of atoms during a reactive collision. By interpreting the scattering signatures, we gain insight into the atomistic mechanisms and can move beyond stationary descriptions. Here, we present a study combining collision energy dependent experimentally measured differential cross sections with ab initio calculations of the minimum energy pathway. Product ion velocity distributions were recorded using our crossed-beam velocity map imaging experiment dedicated to studying transition-metal ion molecule reactions. TaCH2+ velocity distributions reveal a significant degree of indirect dynamics. However, the scattering distributions also show signatures of rebound dynamics. We compare the present results to the oxygen transfer reaction between Ta+ and carbon dioxide, which we recently studied.

Quantum dynamics of the P(2D) + H2 (X1[formula omitted]) → PH (X3Σ-) + H(2S) reaction

The title reaction is thought to be important for the astronomical PO formation, which may contribute to the generation of bioavailable H3PO3. Using quasi-classical trajectory (QCT) method, the state-specified (v = 0, j = 0) rate constant of this reaction was calculated. The comparison with previous temperature-averaged QCT rate constant shows that the effect of ro-vibrational excitation is relatively small below 2000 K. Then, the time-dependent wave packet (TDWP) method was applied to investigate the quantum reaction mechanisms, obtaining the state-specified (v = 0, j = 0) reaction probability, integral cross sections and rate constants. The number of partial waves and the integral interval of collision energy considered were rigorously tested to ensure the convergence of the TDWP rate constant below 2000 K. The TDWP rate constant agrees better to the latest experimental results at 291 to 685 K than those from the two QCT calculations. Also, the TDWP calculations can produce relatively reliable rate constants at 700 to 2000 K, where the Arrhenius formula fitted by experimental results ignores the temperature dependence of the activation energy. The calculated rate constants are helpful for modelling the phosphorus chemistry and determining the abundances of the P-bearing species in interstellar media (ISM).

Multistate Dynamics and Kinetics of CO2 Activation by Ta+ in the Gas Phase: Insights into Single-Atom Catalysis.

The activation of carbon dioxide (CO2) by a transition-metal cation in the gas phase is a unique model system for understanding single-atom catalysis. The mechanism of such reactions is often attributed to a "two-state reactivity" model in which the high-energy barrier of a spin state correlating with ground-state reactants is avoided by intersystem crossing (ISC) to a different spin state with a lower barrier. However, such a "spin-forbidden" mechanism, along with the corresponding dynamics, has seldom been rigorously examined theoretically, due to the lack of global potential energy surfaces (PESs). In this work, we report full-dimensional PESs of the lowest-lying quintet, triplet, and singlet states of the TaCO2+ system, machine-learned from first-principles data. These PESs and the corresponding spin-orbit couplings enable us to provide an extensive theoretical characterization of the dynamics and kinetics of the reaction between the tantalum cation (Ta+) and CO2, which have recently been investigated experimentally at high collision energies using crossed beams and velocity map imaging, as well as at thermal energies using a selected-ion flow tube apparatus. The multistate quasi-classical trajectory simulations with surface hopping reproduce most of the measured product translational and angular distributions, shedding valuable light on the nonadiabatic reaction dynamics. The calculated rate coefficients from 200 to 600 K are also in good agreement with the latest experimental measurements. More importantly, these calculations revealed that the reaction is controlled by intersystem crossing, rather than potential barriers.

Thermodynamic signatures and phase transitions in high-energy Au–Au collision

In this study, we systematically investigate the dynamics of various hadrons namely π +, π −, K +, K −, p, p¯ , Λ, Λ¯ , Ξ− and Ξ¯+ produced in central Au–Au collisions. We analyze data of AGS and RHIC, which span a broad range of collision energies, ranging from sNN = 1.9 to 200 GeV. To analyze the transverse momentum (p T ) and transverse mass (m T ) distributions, we employ a two-component standard distribution function, achieving a very good representation of the experimental data across these energy regimes. We extract key thermodynamic parameters, including the effective temperature T, the mean transverse momentum 〈p T 〉, and the initial temperature T i , and analyze their dependence on the values of collision energy and particle mass. Our findings reveal a distinct transition behaviour around sNN=19.6GeV . Below sNN=19.6GeV , the values of T, 〈p T 〉, and T i increase monotonically for all hadrons due to higher energy transfer into the system. Above this energy threshold, these extracted parameters plateau, suggesting that the additional energy is utilized as latent heat for phase transition rather than increasing the system’s temperature. These observations delineate two distinct regions: a hadron-dominated region at lower energies and a parton-dominated region at higher energies, each potentially indicative of different phases of matter, with the latter possibly signalling the onset of a quark–gluon plasma. The study thus provides critical insights into the complex interplay of thermodynamics, phase transitions, and particle interactions in high-energy Au–Au collisions.

PyQCAMS: Python Quasi-Classical Atom–Molecule Scattering

We present Python Quasi-classical atom–molecule scattering (PyQCAMS v0.1.0), a new Python package for atom–diatom scattering within the quasi-classical trajectory approach. The input consists of the mass, collision energy, impact parameter, and pair-wise/three-body interactions. As the output, the code provides the vibrational quenching, dissociation, and reactive cross sections along with the rovibrational energy distribution of the reaction products. We benchmark the program for a reaction involving a molecular ion in a high-density ultracold gas, RbBa+ + Rb. Furthermore, we treat H2 + Ca → CaH + H reactions as a prototypical example to illustrate the properties and performance of the software. Finally, we study the parallelization performance of the code by looking into the speedup of the program as a function of the number of CPUs used.

Strong Angular Oscillation of Rotationally Resolved Differential Cross Section in the H + HD → H2 + D Reaction at the Collision Energy of 2.07 eV: Evidence of Geometric Phase Effects.

Geometric phase (GP) effects in chemical reactions are subtle quantum phenomena that are challenging to identify. In this work, we report a joint experimental and theoretical study of the H + HD → H2 + D reaction at a collision energy of 2.07 eV, which is far below the energy of the conical intersection of 2.53 eV. The rotationally state-resolved differential cross sections were measured by a crossed-beam experiment with the scheme of D-atom Rydberg tagging time-of-flight detection. Experimental angular distributions of three rotational states of H2 products exhibit notable variation near the backward scattering direction. Time-dependent quantum mechanics calculations (TDQMs) were carried out at the same collision energy, with and without the inclusion of GP. The experimental angular distributions are in good agreement with TDQM results with the inclusion of GP but do not agree with TDQM results without the inclusion of GP. This work demonstrates the existence of GP effects at energy far below the conical intersection.

Systematic Assessment of Deep Learning-Based Predictors of Fragmentation Intensity Profiles.

In recent years, several deep learning-based methods have been proposed for predicting peptide fragment intensities. This study aims to provide a comprehensive assessment of six such methods, namely Prosit, DeepMass:Prism, pDeep3, AlphaPeptDeep, Prosit Transformer, and the method proposed by Guan et al. To this end, we evaluated the accuracy of the predicted intensity profiles for close to 1.7 million precursors (including both tryptic and HLA peptides) corresponding to more than 18 million experimental spectra procured from 40 independent submissions to the PRIDE repository that were acquired for different species using a variety of instruments and different dissociation types/energies. Specifically, for each method, distributions of similarity (measured by Pearson's correlation and normalized angle) between the predicted and the corresponding experimental b and y fragment intensities were generated. These distributions were used to ascertain the prediction accuracy and rank the prediction methods for particular types of experimental conditions. The effect of variables like precursor charge, length, and collision energy on the prediction accuracy was also investigated. In addition to prediction accuracy, the methods were evaluated in terms of prediction speed. The systematic assessment of these six methods may help in choosing the right method for MS/MS spectra prediction for particular needs.

Formation and evolution of apple (Malus pumila Mill.) bruising based on high-speed camera verification and finite element method

To analyse the characteristics and internal mechanical changes of bruising formed on apples under different working conditions, this paper explored the formation mechanism of bruising using finite element method. A composite model of peel and flesh was established by reverse engineering, and the accuracy of the apple model was validated two aspects: drop velocity and bruise volume, with a maximum error of 2.51 %. The collision velocity, contact force, stress, and energy of apple bruising were analysed using commonly used contact materials (wood and rubber) at falling heights of 600, 900, 1200, 1500, 1800, and 2100 mm. The characteristics of apple bruising after formation were analysed and the susceptibility of apple bruising were explored. The findings suggest that as the height increased, so does the maximum stress and bruise susceptibility. At a height of 2100 mm, the apple’s bruise susceptibility was measured at 24955.87 mm3 J−1 (wood) and 24710.18 mm3 J−1 (rubber), respectively. This study offers valuable insights into understanding the mechanism behind bruising in fruits, and has a guiding role in the control of bruising and the optimal design of related machinery.

Kinetic energy dependence and potential energy surface of the spin-forbidden reaction Sm+ (8F) + N2O (1Σ+) → SmO+ (6Δ) + N2 (1Σg+).

The kinetic energy dependence of the title reaction is examined using guided ion beam tandem mass spectrometry. Because this reaction is spin-forbidden, crossings between octet and sextet hypersurfaces presumably must occur. Furthermore, Sm+ must transition from a 4f66s1 configuration in the reactant to 4f55d2 in order to have the orbital occupancy required to form the triple bond in SmO+ (6Δ). Despite being strongly exothermic (∼4eV), the reaction proceeds with low efficiency (18% ± 4%) via a barrierless process at low energies. Below ∼0.3eV, the cross section follows a kinetic energy dependence that roughly parallels that of the collision rate for ion-dipole reactions. At higher collision energies, the reaction cross section increases until it follows the trajectory cross section closely from 3 to 5eV, indicating that another pathway opens on the reaction hypersurface. Modeling this increase yields a threshold energy for this new pathway at 0.54 ± 0.05eV. Theoretical potential energy surfaces that do not include spin-orbit interactions for the reaction show that there is a barrier of height 1.19eV (MP2) or 0.49eV [CCSD(T)] to insertion of Sm+ into the N2-O bond and that there are several places where octet and sextet surfaces can intersect and interact. By considering the distribution of spin-orbit states generated in the ion source, the internal energy of the N2O reactant, and the influence of coupling between electronic, orbital, and rotational angular momentum, the low-efficiency, exothermic behavior as well as the increase in efficiency at higher energies can plausibly be explained.

The use of sequential window acquisition of all theoretical fragment ion spectra (SWATH), a data-independent acquisition high-resolution mass spectrometry approach, in forensic toxicological regimes: A review.

Sequential window acquisition of all theoretical fragment ion spectra (SWATH) is a type of high-resolution mass spectrometry that uses data-independent acquisition. Compared with more targeted acquisition schemes, the power behind this data-independent acquisition technique comes from its ability to mitigate interferences via the use of SWATH acquisition windows (Q1 quadrupole isolation windows) while still obtaining all accurate mass information. However, consistent with high-resolution mass spectrometry techniques, its routine and high throughput implementation in forensic toxicology is limited due to the complex processing power required to effectively manage the large amount of acquired data. It is therefore pivotal to create an efficient and validated identification criterion that confidently reports suspected positive detections as a confirmational technique for final reporting. This review examines all publications that implemented SWATH in a forensic toxicological framework with suggestive best practices and commonly used criteria. Seventeen publications were reviewed for extraction, liquid chromatography and mass spectrometry parameters, and more specifically for all SWATH applicable characteristics including spray voltages, collision energies and spreads, mass error, isotopic ratio difference, retention time error, and library score thresholds. Notwithstanding the challenges SWATH implementation faces for a laboratory, the technique demonstrates its potential to be utilized in routine forensic toxicology testing regimes and aids in the detection of both common and emerging novel drugs simultaneously.

Analyzing the correlation between thermal and kinematic parameters in various multiplicity classes within 7 and 13 TeV pp collisions

Abstract We investigate the transverse momentum spectra of identified particles at 7 TeV and 13 TeV in pp collisions in the framework of the blast wave model with Tsallis statistics (TBW). Based on experimental data by ALICE Collaboration, we observe that the model describes the $p_T$ spectra well with the common Tsallis temperature ($T$) and flow velocity ($\beta_T$) but separate non-extensive parameters ($q$) for baryons and mesons. The parameter dependence on multiplicity as well as on collision energy is investigated, and a strong dependence on the former while a weak dependence on the latter is reported. The extracted parameters in this work consist of the initial temperature (\(T_i\)), the average transverse momentum (\( \langle p_T \rangle \)), the Tsallis temperature (\(T\)), flow velocity (\(\beta_T\)), and the non-extensive parameter (\(q\)). These parameters are found to increase a little with increasing energy, however, they (except the parameter $q$) decrease significantly with decreasing multiplicity. We observe that $\beta_T$ drops to zero after the multiplicity class VII, while, $T$ and $q$ do not change their behavior. 
Furthermore, our analysis explore the correlations among different parameters, including associations with the charged particle multiplicity per unit pseudorapidity (\(\langle dN_{ch}/d\eta\rangle\)). The correlation between \(T\) and \(\beta_T\),
$T$ and \( \langle dN_{ch}/d\eta\rangle \), $\beta_T$ and \( \langle dN_{ch}/d\eta\rangle \), $T_i$ and \( \langle p_T \rangle \) and $T_i$ and \( \langle dN_{ch}/d\eta\rangle \) demonstrates a positive relationship, 
while, the correlation between \(T\) and \(q-1\), and $q-1$ and \( \langle dN_{ch}/d\eta\rangle \) is negative. Finally, we implement an extra flow correction on the \(T\) parameter. Our findings reveal that the Doppler-corrected temperature parameter aligns closely with the \(T\) in scenarios with lower multiplicities. However, as the multiplicity increases, a noticeable divergence emerges between these parameters, indicating a widening separation between them.

State-to-state dynamics and machine learning predictions of inelastic and reactive O(3P) + CO(1∑+) collisions relevant to hypersonic flows.

The state-to-state (STS) inelastic energy transfer and O-atom exchange reaction between O and CO(v), as two fundamental processes in non-equilibrium air flow around spacecraft entering Mars' atmosphere, yield the same products and both make significant contributions to the O + CO(v) → O + CO(v') collisions. The inelastic energy transfer competes with the O-atom exchange reaction. The detailed reaction mechanisms of these two elementary processes and their specific contributions to the CO relaxation process are still unclear. To address these concerns, we performed systematic investigations on the 3A' and 3A″ potential energy surfaces (PESs) of CO2 using quasi-classical trajectory (QCT) calculations. Analysis of the collision mechanisms reveals that inelastic collisions have an apparent PES preference (i.e., they tend to occur on the 3A' PES), while reactive collisions do not. Reactive rates decrease significantly when the total collision energy approaches dissociation energy, which differs from the inelastic process. Inelastic rates are generally lower than the reactive rates below ∼10 000K, except for single quantum jumps, whereas the reverse is observed above ∼10 000K. In addition, by combining QCT with convolutional neural networks, we have established neural network (NN)-STS1 (inelastic) and NN-STS2 (reactive) models to generate all possible STS cross sections. The NN-based models accurately reproduce the results calculated from QCT calculations. In this study, all calculations have been focused on analyzing collisions at the ground rotational level.

The influence of stereodynamical control on the nonadiabatic effects in the D + HD (v = 1, j = 2) → D2 + H reaction.

Stereodynamics is a field that studies the influence of the alignment or orientation of colliding partners on the results of collisions. At present, the intersection of nonadiabatic effects and stereodynamics remains to be explored. In this study, we theoretically demonstrate significant stereodynamical effects in the D + HD (v = 1, j = 2) → D2 + H reaction within the collision energy range of 0.01-2.99eV by using the time-dependent wave packet method. It is found that the stereodynamical control not only facilitates the reaction but also allows precise control of the products over a range of different scattering angles. The analysis at the state-to-state level reveals that the nonadiabatic effects are stronger in the parallel configuration than in the perpendicular configuration. By topological approach to separate the two reaction pathways at the conical intersection, the scattering amplitude of the roaming pathway in the parallel configuration is larger than that of the perpendicular configuration, which leads to more dramatic nonadiabatic features in the collision with parallel configuration.

Stability of C59 Knockout Fragments from Femtoseconds to Infinity

We have studied the stability of C59 anions as a function of time, from their formation on femtosecond timescales to their stabilization on second timescales and beyond, using a combination of theory and experiments. The C59− fragments were produced in collisions between C60 fullerene anions and neutral helium gas at a velocity of 90 km s−1 (corresponding to a collision energy of 166 eV in the center-of-mass frame). The fragments were then stored in a cryogenic ion beam storage ring at the DESIREE facility, where they were followed for up to 1 minute. Classical molecular dynamics simulations were used to determine the reaction cross section and the excitation energy distributions of the products formed in these collisions. We find that about 15% of the C59− ions initially stored in the ring are intact after about 100 ms and that this population then remains intact indefinitely. This means that C60 fullerenes exposed to energetic atoms and ions, such as stellar winds and shock waves, will produce stable, highly reactive products, like C59, that are fed into interstellar chemical reaction networks.

Spectral libraries from nucleobases and deoxyribonucleosides facilitate the identification of ribonucleosides by nano-flow liquid chromatography-tandem mass spectrometry.

The study addresses the challenge of identifying RNA post-transcriptional modifications when commercial standards are not available to generate reference spectral libraries. It proposes employing homologous nucleobases and deoxyribonucleosides as alternative reference spectral libraries to aid in identifying modified ribonucleosides and distinguishing them from their positional isomers when the standards are unavailable. Complete sets of ribonucleoside, deoxyribonucleoside and nucleobase standards were analyzed using high-performance nano-flow liquid chromatography coupled to an Orbitrap Eclipse Tribrid mass spectrometer. Spectral libraries were constructed from homologous nucleobases and deoxyribonucleosides using targeted MS2 and neutral-loss-triggered MS3 methods, and collision energies were optimized. The feasibility of using these libraries for identifying modified ribonucleosides and their positional isomers was assessed through comparison of spectral fragmentation patterns. Our analysis reveals that both MS2 and neutral-loss-triggered MS3 methods yielded rich spectra with similar fragmentation patterns across ribonucleosides, deoxyribonucleosides and nucleobases. Moreover, we demonstrate that spectra from nucleobases and deoxyribonucleosides, generated at optimized collision energies, exhibited sufficient similarity to those of modified ribonucleosides to enable their use as reference spectra for accurate identification of positional isomers within ribonucleoside families. The study demonstrates the efficacy of utilizing homologous nucleobases and deoxyribonucleosides as interchangeable reference spectral libraries for identifying modified ribonucleosides and their positional isomers. This approach offers a valuable solution for overcoming limitations posed by the unavailability of commercial standards, enhancing the analysis of RNA post-transcriptional modifications via mass spectrometry.

Reactant-Product Decoupling Technique Using the Intermediate Coordinate Method.

Although the reactant-product decoupling (RPD) technique was proposed over two decades ago, it remains an efficient approach for calculating product state-resolved information on some simple direct reactions using the quantum wave packet method. In the past, usually the RPD technique employed the collocation method to transform the wave function between reactant and product arrangements, which requires quite large computational efforts. In this work, the intermediate coordinate (IC) method is employed to realize the RPD technique. Numerical examples demonstrate that this new IC RPD (IRPD) technique has superior computational efficiency compared with the original method employing the collocation method. Especially, the new IRPD technique significantly saves disk space and computer memory. To illustrate the features of our new method, the total reaction probabilities of the H + H2, H + Br2, and F + H2 reactions with J = 0 and the differential cross sections of the H + H2 and F + H2 reactions at a series of collision energy are calculated and presented. With this efficient and effective new RPD technique, the Li + HF reaction, which involves sharp resonances with long-range wave functions in the van der Waals wells in both the reactant and product arrangements, is also calculated with several J at the product state-resolved level to reveal the ability of the RPD technique for describing resonance wave functions. With these numerical examples, it is found that, for the reaction with resonances, the RPD approach should be applied carefully. Otherwise, it is very possible that the resonances could disappear with the application of the RPD technique.

Research on Optimization Design of Front and Side Structures under the 24th Edition of C-NACP Automotive Collision Standard

Structural crashworthiness plays a core role in vehicle safety design, mainly focusing on the maximum impact force that the body structure can withstand in collision accidents, and striving to maximize collision energy absorption to ensure that passengers have sufficient living space. The design of structural crashworthiness needs to consider the deformation mechanism and energy absorption characteristics of vehicles under different collision modes, and improve crashworthiness through material selection, structural optimization, and other means. In addition, the structural crashworthiness is closely connected to the passenger restraint system, which together constitute the key to the passive safety performance of the vehicle. In vehicle safety design, the improvement of structural crashworthiness can significantly enhance the vehicle's ability to protect passengers in collision accidents and reduce the risk of injury. Therefore, in-depth research on structural crashworthiness and the development of efficient crashworthiness structures are important directions for improving vehicle safety performance.

Direct infusion mass spectrometric analysis of ephedrine and pseudoephedrine

For thousands years Ephedrae herba has been used in traditional Chinese herbal medicine. Its main bioactive constituents are ephedrine and pseudoephedrine. Nowadays, these alkaloids have found application in various clinical treatments, as sports-enhancing drugs and for the illicit production of amphetamine-like drugs. Ephedrine and pseudoephedrine are diastereomers, and because of their high polarity and similar pKa values, their chromatographic separation may be a challenge. In this study a possible application of direct infusion mass spectrometry and direct infusion tandem mass spectrometry has been proposed for differentiation of ephedrine and pseudoephedrine as well as the relative determination of the contents of these compounds in a mixture. At low collision energy condition, the ratio of relative abundances of ions [M+H–H2O]+ and [M+H]+ permit distinction of the analyzed diastereomers, and enable evaluation of their relative content in a mixture with no need of chromatographic separation. The performed quantum chemical calculation have shown that protonated pseudoephedrine contains stronger hydrogen bond than protonated ephedrine, which can justify the observed higher relative abundance of ion [M+H–H2O]+ in the mass spectrum of pseudoephedrine, in comparison to that of ephedrine.