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DOE OSTI2025

Assessing the Impact of Measurement Precision on Metabolite Identification Probability in Multidimensional Mass Spectrometry-Based, Reference-Free Metabolomics

Identification of compounds with minimal ambiguity remains a central challenge in mass spectrometry-based metabolomics. Conventional compound identification relies on comparing analytical signatures (e.g., mass-to-charge ratio, collision cross section, tandem mass spectra) against reference data obtained from measurements of authentic chemical standards. The breadth of annotatable compounds using this approach is necessarily limited by availability of authentic standards, analytical throughput, and resolving power of the separations that underly the measurements. The maturation of computational methods, both theory-driven and artificial intelligence/machine learning-based, for prediction of various molecular properties relevant to multidimensional mass spectrometry measurements has opened the door to a new “reference-free” paradigm of compound annotation. Through augmenting existing reference data for molecular properties with computational predictions, the universe of identifiable chemical species can be expanded significantly beyond its current limits. An unexplored aspect of this novel approach is understanding how to gauge confidence in resulting annotations, especially as the compound search space is expanded. Intuitively, the confidence of a compound annotation is related to the inherent discriminatory power of the molecular properties used for identification, as well as the precision with which the properties are measured or predicted. In this work, we characterize this relationship between measurement precision and identification probability in a systematic and quantitative fashion for a defined region of chemical space that includes organic small molecule metabolites. Importantly, this work establishes a framework for conducting metabolite identification probability analysis that enables others to quantify this relationship for their own compounds and properties of interest.

Metabolite Identification↗

DOE OSTI2023

TopPICR: A Companion R Package for Top-Down Proteomics Data Analysis

Top-down proteomics is the analysis of proteins in their intact form without proteolysis, thus preserving valuable information about post-translational modifications, isoforms, and proteolytic processing. However, it is still a developing field due to limitations in the instrumentation, difficulties with interpretation of complex mass spectra, and a lack of well-established quantification approaches. TopPIC is one of the popular tools for proteoform identification. Here we extended its capabilities into label-free proteoform quantification by developing a companion R package (TopPICR). Key steps in the TopPICR pipeline include filtering identifications, inferring a minimal set of protein accessions explaining the observed sequences, aligning retention times, recalibrating measured masses, clustering features across datasets, and finally compiling feature intensities using the match-between-runs approach. The output of the pipeline is an MSnSet object which makes downstream data analysis seamlessly compatible with packages from the Bioconductor project. It also provides the capability for visualizing proteoforms within the context of the parent protein sequence. The functionality of TopPICR is demonstrated on top-down LC-MS/MS datasets of 10 human-in-mouse xenografts of luminal and basal breast tumor samples.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2018

Search for pair-produced resonances decaying to quark pairs in proton-proton collisions at s = 13 TeV

A search for the pair production of resonances, each decaying to two quarks, is reported. The search is conducted separately for heavier resonances (masses above 400 GeV), where each of the four final-state quarks generates a hadronic jet resulting in a four-jet signature, and for lighter resonances (masses between 80 and 400 GeV), where the pair of quarks from each resonance is collimated and reconstructed as a single jet resulting in a two-jet signature. In addition, a b-tagged selection is applied to target resonances with a bottom quark in the final state. The analysis uses data collected with the CMS detector at the CERN LHC, corresponding to an integrated luminosity of 35.9 fb$^{-1}$, from proton-proton collisions at a center-of-mass energy of 13 TeV. The mass spectra are analyzed for the presence of new resonances, and are found to be consistent with standard model expectations. The results are interpreted in the framework of $R$-parity-violating supersymmetry assuming the pair production of scalar top quarks decaying via the hadronic coupling $\lambda_{312}"$ or $\lambda_{323}"$, and upper limits on the cross section as a function of the top squark mass are set. Furthermore, these results probe lower masses than previously explored at the LHC, and extend the top squark mass limits in the $\widetilde{\mathrm{t}}$$\to$qq$'$ scenario.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1977

Quantitative comparison of combined gas chromatographic/mass spectrometric profiles of complex mixtures

The paper describes a method called HISLIB for automatic quantitative comparison of gas chromatographic/mass spectrometric (GC/MS) results obtained on complex mixtures of organic compounds. The method is based on comparing new mixtures to 'historical' libraries of previous results. Co-occurrence of components is determined by matching relative retention indices (RRIs) and mass spectra after background removal and resolution of overlapping GC components. Internal standards are used to quantify the relative concentrations of components. Applications of HISLIB include validation of analytical procedures to isolate complex mixtures; development of historical libraries which might include complete summaries of all past observations, compilations of controls, or any other selected subset of results; improvement of the quality of existing libraries of mass spectral data; and detection of differences in kind and/or amounts of individual components. Limitations of the method are mentioned along with causes of their occurrence.

Smith, D. H.↗

DOE OSTI2025

The sources and diurnal variations of submicron aerosols in a coastal–rural environment near Houston, US

Aerosol properties were characterized at a rural site southwest of Houston from May to September 2022 during the intensive operation periods (IOPs) of the Tracking Aerosol Convection Interactions ExpeRiment (TRACER). Backward trajectory analysis reveals three major air mass types: marine air mass from the Gulf, urban air mass influenced by urban emissions, and regional air mass. Marine aerosols typically show a bimodal size distribution and have the lowest particle number and mass concentrations of PM 1 (particulate matter with an aerodynamic diameter of less than 1 µm), while aerosols from air masses strongly influenced by urban emissions exhibit the highest concentrations. Organic aerosol (OA) accounts for more than 50 % of PM 1 for urban and regional air masses, whereas sulfate is comparable to OA in marine air masses. Positive matrix factorization (PMF) analysis of aerosol mass spectra identifies 6 OA factors: hydrocarbon-like OA (HOA), OA from the oxidation of monoterpenes (MT-SOA), OA from the reactive uptake of isoprene epoxydiols by acidic sulfate particles (isoprene-SOA), oxygenated OA arising from shipping emissions (shipping-OOA), and two oxygenated OA factors with high O : C ratios (OOA1 and OOA2). OOA2 has the highest O : C ratio and exhibits elevated mass concentration in the afternoon. Similar diurnal variation of highly oxidized OA factors was commonly observed in the Houston area during previous studies and attributed to the SOA formation by photochemistry and mixing from aloft. Here, using air mass backward trajectories and a 1-D box model, we show the diurnal trend of OOA2 mass concentration is instead driven by changes in air mass arriving at the rural site. The air mass changes are likely caused by the shift between land breezes and sea/bay breezes. Within the same air mass type (e.g., either urban or marine air mass), OOA2 mass concentration is largely independent of wind direction and shows essentially no diurnal variation, suggesting OOA2 is related to aged OA with minimal influence by local emissions. This study helps identify the major sources of OA in the Houston region and highlights the impacts of both atmospheric chemistry and meteorology on aerosol properties in the coastal–rural environment.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Characterization of Proteoforms with Unknown Post-translational Modifications Using the MIScore

Various proteoforms may be generated from a single gene due to primary structure alterations (PSAs) such as genetic variations, alternative splicing, and post-translational modifications (PTMs). Top-down mass spectrometry is capable of analyzing intact proteins and identifying patterns of multiple PSAs, making it the method of choice for studying complex proteoforms. In top-down proteomics, proteoform identification is often performed by searching tandem mass spectra against a protein sequence database that contains only one reference protein sequence for each gene or transcript variant in a proteome. Because of the incompleteness of the protein database, an identified proteoform may contain unknown PSAs compared with the reference sequence. Proteoform characterization is to identify and localize PSAs in a proteoform. Although many software tools have been proposed for proteoform identification by top-down mass spectrometry, the characterization of proteoforms in identified proteoform-spectrum matches still relies mainly on manual annotation. We propose to use the Modification Identification Score (MIScore), which is based on Bayesian models, to automatically identify and localize PTMs in proteoforms. Experiments showed that the MIScore is accurate in identifying and localizing one or two modifications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Effect of oxidant concentration, exposure time, and seed particles on secondary organic aerosol chemical composition and yield

We performed a systematic intercomparison study of the chemistry and yields of secondary organic aerosol (SOA) generated from OH oxidation of a common set of gas-phase precursors in a Potential Aerosol Mass (PAM) continuous flow reactor and several environmental chambers. In the flow reactor, SOA precursors were oxidized using OH concentrations ranging from 2.0 × 10 8 to 2.2 × 10 10 molec cm -3 over exposure times of 100 s. In the environmental chambers, precursors were oxidized using OH concentrations ranging from 2 × 10 6 to 2 × 10 7 molec cm -3 over exposure times of several hours. The OH concentration in the chamber experiments is close to that found in the atmosphere, but the integrated OH exposure in the flow reactor can simulate atmospheric exposure times of multiple days compared to chamber exposure times of only a day or so. In most cases, for a specific SOA type the most-oxidized chamber SOA and the least-oxidized flow reactor SOA have similar mass spectra, oxygen-to-carbon and hydrogen-to-carbon ratios, and carbon oxidation states at integrated OH exposures between approximately 1 × 10 11 and 2 × 10 11 molec cm -3 s, or about 1–2 days of equivalent atmospheric oxidation. This observation suggests that in the range of available OH exposure overlap for the flow reactor and chambers, SOA elemental composition as measured by an aerosol mass spectrometer is similar whether the precursor is exposed to low OH concentrations over long exposure times or high OH concentrations over short exposure times. This similarity in turn suggests that both in the flow reactor and in chambers, SOA chemical composition at low OH exposure is governed primarily by gas-phase OH oxidation of the precursors rather than heterogeneous oxidation of the condensed particles. In general, SOA yields measured in the flow reactor are lower than measured in chambers for the range of equivalent OH exposures that can be measured in both the flow reactor and chambers. The influence of sulfate seed particles on isoprene SOA yield measurements was examined in the flow reactor. The studies show that seed particles increase the yield of SOA produced in flow reactors by a factor of 3 to 5 and may also account in part for higher SOA yields obtained in the chambers, where seed particles are routinely used.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

D mesons in a magnetic field

In this paper, we investigate the mass spectra of open heavy flavor mesons in an external constant magnetic field within QCD sum rules. Spectral Ansatze on the phenomenological side are proposed in order to properly take into account mixing effects between the pseudoscalar and vector channels, and the Landau levels of charged mesons. The operator product expansion is implemented up to dimension-5 operators. As a result, we find for neutral D mesons a significant positive mass shift that goes beyond simple mixing effects. In contrast, charged D mesons are further subject to Landau level effects, which together with the mixing effects almost completely saturate the mass shifts obtained in our sum rule analysis.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

$K^{*}(892)^0$ meson production in inelastic p+p interactions at 40 and 80 $\text{ GeV }\!/\!c$ beam momenta measured by NA61/SHINE at the CERN SPS

Measurements of $K^{*}(892)^0$ resonance production via its $K^{+}\pi ^{-}$ decay mode in inelastic p+p collisions at beam momenta 40 and 80 $\text{ GeV }\!/\!c$ ($\sqrt{s_{NN}}=8.8$ and 12.3 $\text{ GeV }$) are presented. The data were recorded by the NA61/SHINE hadron spectrometer at the CERN Super Proton Synchrotron. The template method was used to extract the $K^{*}(892)^0$ signal. Transverse momentum and rapidity spectra were obtained. The mean multiplicities of $K^{*}(892)^0$ mesons were found to be $(35.1 \pm 1.3 \mathrm {(stat)} \pm 3.6 \mathrm {(sys))} \cdot 10^{-3}$ at 40 $\text{ GeV }\!/\!c$ and $(58.3 \pm 1.9 \mathrm {(stat)} \pm 4.9 \mathrm {(sys))} \cdot 10^{-3}$ at 80 $\text{ GeV }\!/\!c$. The NA61/SHINE results are compared with the Epos1.99 and Hadron Resonance Gas models as well as with world data. The transverse mass spectra of $K^{*}(892)^0$ mesons and other particles previously reported by NA61/SHINE were fitted within the Blast-Wave model. The transverse flow velocities are close to 0.1–0.2 of the speed of light and are significantly smaller than the ones determined in heavy nucleus-nucleus interactions at the same beam momenta.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2010

Kinetics following addition of sulfur fluorides to a weakly ionized plasma from 300 to 500 K: Rate constants and product determinations for ion-ion mutual neutralization and thermal electron attachment to SF{sub 5}, SF{sub 3}, and SF{sub 2}

Rate constants for several processes including electron attachment to SF{sub 2}, SF{sub 3}, and SF{sub 5} and individual product channels of ion-ion mutual neutralization between SF{sub 6}{sup -}, SF{sub 5}{sup -}, and SF{sub 4}{sup -} with Ar{sup +} were determined by variable electron and neutral density attachment mass spectrometry. The experiments were conducted with a series of related neutral precursors (SF{sub 6}, SF{sub 4}, SF{sub 5}Cl, SF{sub 5}C{sub 6}H{sub 5}, and SF{sub 3}C{sub 6}F{sub 5}) over a temperature range of 300-500 K. Mutual neutralization rate constants for SF{sub 6}{sup -}, SF{sub 5}{sup -}, and SF{sub 4}{sup -} with Ar{sup +} are reported with uncertainties of 10-25% and show temperature dependencies in agreement with the theoretical value of T{sup -0.5}. Product branching in the mutual neutralizations is temperature independent and dependent on the electron binding energy of the anion. A larger fraction of product neutrals from the SF{sub 6}{sup -} mutual neutralization (0.9 {+-}0.1) are dissociated than in the SF{sub 5}{sup -} mutual neutralization (0.65 {+-} 0.2), with the SF{sub 4}{sup -} (0.7 {+-} 0.3) likely lying in between. Electron attachment to SF{sub 5} (k= 2.0 x 10{sup -8} {+-}{sub 1}{sup 2} cm{sup 3} s{sup -1} at 300 K) and SF{sub 3} (4 {+-} 3 x 10{sup -9} cm{sup 3} s{sup -1} at 300 K) show little temperature dependence. Rate constants of electron attachment to closed-shell SF{sub n} species decrease as the complexity of the neutral decreases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Predicting High‐Resolution Spatial and Spectral Features in Mass Spectrometry Imaging with Machine Learning and Multimodal Data Fusion

Recent advancements in molecular Mass Spectrometry Imaging have sparked interest in integrating high spatial resolution methods with molecular mass-spectrometry-based chemical imaging. Fusion-based algorithms have proven effective in generating high spatial-resolution molecular mass spectra. However, a significant challenge stems from the differing physical mechanisms underlying image generation and data upsampling techniques, potentially leading to discrepancies in integrated information channels. Integrating physical constraints into data processing workflows is essential to tackle this issue. In this study, we propose an innovative approach that merges data from Fourier transform ion cyclotron resonance (FTICR), time-of-flight matrix-assisted laser desorption/ionization, and time-of-flight secondary ion mass spectrometry imaging techniques. By leveraging FT-ICR's unparalleled spectral resolution and ToF-SIMS's exceptional spatial resolution, we achieve submicron spatial resolution, enabling the observation of intact molecular species with remarkable spectral precision. Canonical correlation analysis is employed to incorporate physical constraints. Through sophisticated image processing and machine learning techniques, the results of this fusion hold significant promise for advancing our comprehension of complex systems and unveiling concealed molecular intricacies.

canonical correlation analysis↗

DOE OSTI2025

Time-resolved vacuum-ultraviolet photoelectron spectroscopy of the Ã 1 A u state of acetylene

Ultrafast time-resolved photoelectron spectra are reported for the vacuum-ultraviolet (VUV) photoionization of acetylene following excitation to the Ã 1 A u state via UV absorption at 200 nm. The excitation energy lies above the lowest dissociation threshold to C 2 H X̃ 2 Σ + + H, as well as above the threshold for adiabatic dissociation of the Ã 1 A u state to form C 2 H (Ã 2 Π) + H. The time-dependent mass spectra and photoelectron spectra provide insight into the intramolecular decay processes of the Ã 1 A u state. In addition, photoelectron spectra of the Ã 1 A u state with VUV light access both the X̃ 2 Π u and Ã 2 Σ g + states of the ion, as well as the predicted, but previously unobserved, 1 2 Π g state, which corresponds to a two-hole, one-particle configuration that lies in close proximity to the Ã 2 Σ g + state. The 1 2 Π g state is split into 2 A 2 + 2 B 2 and 2 A g + 2 B g states in the cis and trans configurations, respectively. In conclusion, electronic structure calculations, along with trajectory calculations, reproduce the principal features of the experimental data and confirm the assignment of the 1 2 Π g state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Search For Excited Cascade Hypersons (¿*-) Using the CLAS12 Spectrometer at Jefferson Laboratory

The number of experimentally observed doubly strange Cascade states to date is far fewer than has been predicted theoretically. The CLAS12 Very Strange physics program (E12- 11-005A) at the Thomas Jefferson National Accelerator Facility aims to study the electroproduction of these states using the newly upgraded CEBAF Large Acceptance Spectrometer for 12 GeV (CLAS12) in experimental Hall B. In this project, the reaction ep ! e0K+K+??? ! e0K+K+K?(?=?0) is studied using CLAS12 Run Group A (RG-A) data sets taken by impinging electron beams of 10:2 and 10:6 GeV energies on an LH2 target. Scattered electrons are detected with either the Forward Detector (FD), covering a polar angle range of 5? to 35? to study electroproduction, or with the Forward Tagger (FT), covering a polar angle range of 2:5? to 4:5?, to study quasi-real photoproduction. The CLAS12 detector with nearly a 4? solid angle coverage is used to detect scattered electrons and charged kaons in the ?final state. ?=?0 hyperons are reconstructed using the missing mass technique to explore intermediate doubly-strange hyperons (???) that decay to K? and ?=?0. No statistically significant ??? states other than the ???(1530) were found in the missing mass spectra based on the currently available statistics in the CLAS12-FD acceptance only. A maximum log-likelihood method is implemented to determine the statistical significance and the upper limits on the ???(1820) electroproduction cross section by constructing 95% confidence level boundaries on the ???(1820) yields. Additional research was conducted to investigate the upper limit electroproduction cross section of the reaction ep ! e0K+K+??? ! e0K+K+K?(?=?0) as a function of the electroproduced ??? mass and the differential cross section ( d?dMM(e0K+K+) ) as a function of missing mass MM(e0K+K+) for electroproduction and quasi-real photoproduction processes.

Khanal, Achyut↗

DOE OSTI2016

Atmospheric-pressure solution-cathode glow discharge: A versatile ion source for atomic and molecular mass spectrometry

We report an atmospheric-pressure solution-cathode glow discharge (SCGD) has been evaluated as an ion source for atomic, molecular, and ambient desorption/ionization mass spectrometry. The SCGD consists of a direct-current plasma, supported in the ambient air in the absence of gas flows, and sustained upon the surface of a flowing liquid cathode. Analytes introduced in the flowing liquid, as an ambient gas, or as a solid held near the plasma are vaporized and ionized by interactions within or near the discharge. Introduction of acidic solutions containing metal salts produced bare elemental ions as well as H 2 O, OH - and NO 3 - adducts. Detection limits for these elemental species ranged from 0.1 to 4 ppb, working curves spanned more than 4 orders of linear dynamic range, and precision varied between 5 and 16% relative standard deviation. Small organic molecules were also efficiently ionized from solution, and both the intact molecular ion and fragments were observed in the resulting SCGD mass spectra. Fragmentation of molecular species was found to be tunable; high discharge currents led to harder ionization, while low discharge currents produced stronger molecular-ion signals. Ambient gases and solids, desorbed by the plasma from a glass probe, were also readily ionized by the SCGD. Indeed, strong analyte signals were obtained from solid samples placed at least 2 cm from the plasma. These findings indicate that the SCGD might be useful also for ambient desorption/ionization mass spectrometry. In conclusion, combined with earlier results that showed the SCGD is useful for ionization of labile biomolecules, the results here indicate that the SCGD is a highly versatile ion source capable of providing both elemental and molecular mass-spectral information.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS2015

The THS Experiment: Simulating Titans Atmospheric Chemistry at Low Temperature (200K)

In Titan's atmosphere, composed mainly of N2 (95-98%) and CH4 (2-5%), a complex chemistry occurs at low temperature, and leads to the production of heavy organic molecules and subsequently solid aerosols. Here, we used the Titan Haze Simulation (THS) experiment, an experimental setup developed at the NASA Ames COSmIC simulation facility to study Titan's atmospheric chemistry at low temperature. In the THS, the chemistry is simulated by plasma in the stream of a supersonic expansion. With this unique design, the gas is cooled to Titan-like temperature ( approximately 150K) before inducing the chemistry by plasma, and remains at low temperature in the plasma discharge (approximately 200K). Different N2-CH4-based gas mixtures can be injected in the plasma, with or without the addition of heavier precursors present as trace elements on Titan, in order to monitor the evolution of the chemical growth. Both the gas- and solid phase products resulting from the plasma-induced chemistry can be monitored and analyzed using a combination of complementary in situ and ex situ diagnostics. A recent mass spectrometry[1] study of the gas phase has demonstrated that the THS is a unique tool to probe the first and intermediate steps of Titan's atmospheric chemistry at Titan-like temperature. In particular, the mass spectra obtained in a N2-CH4-C2H2-C6H6 mixture are relevant for comparison to Cassini's CAPS-IBS instrument. The results of a complementary study of the solid phase are consistent with the chemical growth evolution observed in the gas phase. Grains and aggregates form in the gas phase and can be jet deposited on various substrates for ex situ analysis. Scanning Electron Microscopy images show that more complex mixtures produce larger aggregates. A mass spectrometry analysis of the solid phase has detected the presence of aminoacetonitrile, a precursor of glycine, in the THS aerosols. X-ray Absorption Near Edge Structure (XANES) measurements also show the presence of imine and nitrile functional groups, showing evidence of nitrogen chemistry. These complementary studies show the high potential of THS to better understand Titan's chemistry and the origin of aerosol formation.

Laboratory↗

DOE OSTI2022

Laser-driven ionization mechanisms of aluminum for single particle aerosol mass spectrometry

Single particle aerosol mass spectrometry (SPAMS), an analytical technique for measuring the size and composition of individual micron-scale particles, is capable of analyzing atmospheric pollutants and bioaerosols much more efficiently and with more detail than conventional methods which require the collection of particles onto filters for analysis in the laboratory. Despite SPAMS’ demonstrated capabilities, the primary mechanisms of ionization are not fully understood, which creates challenges in optimizing and interpreting SPAMS signals. In this paper, we present a well-stirred reactor model for the reactions involved with the laser-induced vaporization and ionization of an individual particle. The SPAMS conditions modeled in this paper include a 248 nm laser which is pulsed for 8 ns to vaporize and ionize each particle in vacuum. The ionization of 1 μm, spherical Al particles was studied by approximating them with a 0-dimensional plasma chemistry model. The primary mechanism of absorption of the 248 nm photons was pressure-broadened direct photoexcitation to Al(y 2 D). Atoms in this highly excited state then undergo superelastic collisions with electrons, heating the electrons and populating the lower energy excited states. We found that the primary ionization mechanism is electron impact ionization of various excited state Al atoms, especially Al(y 2 D). Because the gas expands rapidly into vacuum, its temperature decreases rapidly. The rate of three-body recombination (e - + e - + Al + → Al + e - ) increases at low temperature, and most of the electrons and ions produced recombine within several μs of the laser pulse. The importance of the direct photoexcitation indicates that the relative peak heights of different elements in SPAMS mass spectra may be sensitive to the available photoexcitation transitions. We also discuss the effects of laser intensity, particle diameter, and expansion dynamics.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

Observation of New Charmonium or Charmoniumlike States in B + → D * ± D ∓ K + Decays

A study of resonant structures in B + → D * + D − K + and B + → D * − D + K + decays is performed, using proton-proton collision data at center-of-mass energies of s = 7 , 8, and 13 TeV recorded by the LHCb experiment, corresponding to an integrated luminosity of 9 fb − 1 . A simultaneous amplitude fit is performed to the two channels with contributions from resonances decaying to D * − D + and D * + D − states linked by C parity. This procedure allows the C parities of resonances in the D * ± D ∓ mass spectra to be determined. Four charmonium or charmoniumlike states are observed decaying into D * ± D ∓ : η c ( 3945 ) , h c ( 4000 ) , χ c 1 ( 4010 ) , and h c ( 4300 ) , with quantum numbers J P C equal to 0 − + , 1 + − , 1 + + , and 1 + − , respectively. At least three of these states have not been observed previously. In addition, the existence of the T c ¯ s ¯ 0 * ( 2870 ) 0 and T c ¯ s ¯ 1 * ( 2900 ) 0 resonances in the D − K + mass spectrum, already observed in the B + → D + D − K + decay, is confirmed in a different production channel. © 2024 CERN, for the LHCb Collaboration 2024 CERN

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Search for heavy resonances and quantum black holes in eμ, eτ, and μτ final states in proton-proton collisions at $\sqrt{s}$ = 13 TeV

A search is reported for heavy resonances and quantum black holes decaying into eμ, eτ, and μτ final states in proton-proton collision data recorded by the CMS experiment at the CERN LHC during 2016–2018 at $\sqrt{s}$ = 13 TeV, corresponding to an integrated luminosity of 138 fb -1 . The eμ, eτ, and μτ invariant mass spectra are reconstructed, and no evidence is found for physics beyond the standard model. Upper limits are set at 95% confidence level on the product of the cross section and branching fraction for lepton flavor violating signals. Three benchmark signals are studied: resonant τ sneutrino production in R parity violating supersymmetric models, heavy Z' gauge bosons with lepton flavor violating decays, and nonresonant quantum black hole production in models with extra spatial dimensions. Resonant τ sneutrinos are excluded for masses up to 4.2TeV in the eμ channel, 3.7TeV in the eτ channel, and 3.6TeV in the μτ channel. A Z' boson with lepton flavor violating couplings is excluded up to a mass of 5.0TeV in the eμ channel, up to 4.3Te V in the eτ channel, and up to 4.1TeV in the μτ channel. Quantum black holes in the benchmark model are excluded up to the threshold mass of 5.6TeV in the eμ channel, 5.2TeV in the eτ channel, and 5.0TeV in the μτ channel. In addition, model-independent limits are extracted to allow comparisons with other models for the same final states and similar event selection requirements. The results of these searches provide the most stringent limits available from collider experiments for heavy particles that undergo lepton flavor violating decays.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗