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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Combined quantum‐mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution

Combined quantum mechanical molecular mechanics (QM/MM) calculations have become a popular methodology for efficient and accurate description of large molecular systems. In this work we introduce our development of a QM/MM framework based on two well‐known codes—NWChem and AMBER. As an initial application area we are focused on excited state properties of small molecules in an aqueous phase using an analogue of the green fluorescent protein (GFP) chromophore as a particular test case. Our approach incorporates high level coupled cluster theory for the analysis of excited states providing a reliable theoretical analysis of effects of an aqueous solvation environment on the photochemical properties of the GFP chromophore. Using a systematic approach, which involves comparison of gas phase and aqueous phase results for different protonation states and conformations, we resolve existing uncertainties regarding the theoretical interpretation of experimental data. We observe that the impact of aqueous environment on charged states generally results in blue shifts of the absorption spectra, but the magnitude of the effect is sensitive to both protonation state and conformation and can be rationalized based on charge movement into the area of higher/lower external electrostatic potentials. At neutral pH levels the experimentally observed absorption signal is most likely coming from the phenol protonated form. Our results also show that the high level electron correlated method is essential for a proper description of excited states of GFP. © 2017 Wiley Periodicals, Inc.

Pirojsirikul, Teerapong↗
DOE OSTI2014

Neutrino constraints: what large-scale structure and CMB data are telling us?

We discuss the reliability of neutrino mass constraints, either active or sterile, from the combination of different low redshift Universe probes with measurements of CMB anisotropies. In our analyses we consider WMAP 9-year or Planck Cosmic Microwave Background (CMB) data in combination with Baryonic Acoustic Oscillations (BAO) measurements from BOSS DR11, galaxy shear measurements from CFHTLenS, SDSS Ly α forest constraints and galaxy cluster mass function from Chandra observations. At odds with recent similar studies, to avoid model dependence of the constraints we perform a full likelihood analysis for all the datasets employed. As for the cluster data analysis we rely on to the most recent calibration of massive neutrino effects in the halo mass function and we explore the impact of the uncertainty in the mass bias and re-calibration of the halo mass function due to baryonic feedback processes on cosmological parameters. We find that none of the low redshift probes alone provide evidence for massive neutrino in combination with CMB measurements, while a larger than 2σ detection of non zero neutrino mass, either active or sterile, is achieved combining cluster or shear data with CMB and BAO measurements. Yet, the significance of the detection exceeds 3σ if we combine all four datasets. For a three active neutrino scenario, from the joint analysis of CMB, BAO, shear and cluster data including the uncertainty in the mass bias we obtain ∑ m{sub ν} =0.29{sup +0.18}{sub -0.21} eV and ∑ m{sub ν} =0.22{sup +0.17}{sub -0.18} eV 95%CL) using WMAP9 or Planck as CMB dataset, respectively. The preference for massive neutrino is even larger in the sterile neutrino scenario, for which we get m{sub s}{sup eff}=0.44{sup +0.28}{sub -0.26} eV and Δ N{sub eff}=0.78{sup +0.60}{sub -0.59} 95%CL) from the joint analysis of Planck, BAO, shear and cluster datasets. For this data combination the vanilla ΛCDM model is rejected at more than 3σ and a sterile neutrino mass as motivated by accelerator anomaly is within the 2σ errors. Conversely, the Ly α data favour vanishing neutrino masses and from the data combination Planck+BAO+Ly α we get the tight upper limits ∑ m{sub ν} <0.14 eV and m{sub s}{sup eff}<0.22 eV—Δ N{sub eff}<1.11 95%CL) for the active and sterile neutrino model, respectively. Finally, results from the full data combination reflect the tension between the σ{sub 8} constraints obtained from cluster and shear data and that inferred from Ly α forest measurements; in the active neutrino scenario for both CMB datasets employed, the full data combination yields only an upper limits on ∑ m{sub ν}, while assuming an extra sterile neutrino we still get preference for non-vanishing mass, m{sub s}{sup eff}=0.26{sup +0.22}{sub -0.24} eV, and dark contribution to the radiation content, Δ N{sub eff}=0.82±0.55.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Star formation and AGN activity in galaxy clusters from z = 1-2: a multi-wavelength analysis featuring Herschel/PACS

We present a detailed, multi-wavelength study of star formation (SF) and active galactic nucleus (AGN) activity in 11 near-infrared (IR) selected, spectroscopically confirmed massive (≳10{sup 14} M {sub ⊙}) galaxy clusters at 1 < z < 1.75. Using new deep Herschel/PACS imaging, we characterize the optical to far-IR spectral energy distributions (SEDs) for IR-luminous cluster galaxies, finding that they can, on average, be well described by field galaxy templates. Identification and decomposition of AGNs through SED fittings allows us to include the contribution to cluster SF from AGN host galaxies. We quantify the star-forming fraction, dust-obscured SF rates (SFRs) and specific SFRs for cluster galaxies as a function of cluster-centric radius and redshift. In good agreement with previous studies, we find that SF in cluster galaxies at z ≳ 1.4 is largely consistent with field galaxies at similar epochs, indicating an era before significant quenching in the cluster cores (r < 0.5 Mpc). This is followed by a transition to lower SF activity as environmental quenching dominates by z ∼ 1. Enhanced SFRs are found in lower mass (10.1<log M{sub ⋆}/M{sub ⊙}<10.8) cluster galaxies. We find significant variation in SF from cluster to cluster within our uniformly selected sample, indicating that caution should be taken when evaluating individual clusters. We examine AGNs in clusters from z = 0.5–2, finding an excess AGN fraction at z ≳ 1, suggesting environmental triggering of AGNs during this epoch. We argue that our results—a transition from field-like to quenched SF, enhanced SF in lower mass galaxies in the cluster cores, and excess AGNs—are consistent with a co-evolution between SF and AGNs in clusters and an increased merger rate in massive halos at high redshift.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

CHANDRA DEEP OBSERVATION OF XDCP J0044.0-2033, A MASSIVE GALAXY CLUSTER AT z > 1.5

We report the analysis of the Chandra observation of XDCP J0044.0-2033, a massive, distant (z = 1.579) galaxy cluster discovered in the XDCP survey. The total exposure time of 380 ks with Chandra ACIS-S provides the deepest X-ray observation currently achieved on a massive, high-redshift cluster. Extended emission from the intra cluster medium (ICM) is detected at a very high significance level (S/N ∼ 20) on a circular region with a 44'' radius, corresponding to R {sub ext} = 375 kpc at the cluster redshift. We perform an X-ray spectral fit of the ICM emission modeling the spectrum with a single-temperature thermal mekal model. Our analysis provides a global temperature kT=6.7{sub −0.9}{sup +1.3} keV, and a iron abundance Z{sub Fe}=0.41{sub −0.26}{sup +0.29}Z{sub Fe{sub ⊙}} (error bars correspond to 1σ). We fit the background-subtracted surface brightness profile with a single β-model out to 44'', finding a rather flat profile with no hints of a cool core. We derive the deprojected electron density profile and compute the ICM mass within the extraction radius R {sub ext} = 375 kpc to be M {sub ICM}(r < R {sub ext}) = (1.48 ± 0.20) × 10{sup 13} M {sub ☉}. Under the assumption of hydrostatic equilibrium and assuming isothermality within R {sub ext}, the total mass is M{sub 2500}=1.23{sub −0.27}{sup +0.46}×10{sup 14} M{sub ⊙} for R{sub 2500}=240{sub −20}{sup +30} kpc. Extrapolating the profile at radii larger than the extraction radius R {sub ext} we find M{sub 500}=3.2{sub −0.6}{sup +0.9}×10{sup 14} M{sub ⊙} for R{sub 500}=562{sub −37}{sup +50} kpc. This analysis establishes the existence of virialized, massive galaxy clusters at redshift z ∼ 1.6, paving the way to the investigation of the progenitors of the most massive clusters today. Given its mass and the XDCP survey volume, XDCP J0044.0-2033 does not create significant tension with the WMAP-7 ΛCDM cosmology.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Refining the phylum Chlorobi by resolving the phylogeny and metabolic potential of the representative of a deeply branching, uncultivated lineage

Recent studies have expanded the phylum Chlorobi, demonstrating that the green sulfur bacteria (GSB), the original cultured representatives of the phylum, are a part of a larger lineage whose members have more diverse metabolic capabilities that overlap with members of the phylum Bacteroidetes. The 16S rRNA gene of an uncultivated clone, OPB56, distantly related to the phyla Chlorobi and Bacteroidetes, was recovered from Obsidian Pool in Yellowstone National Park; however, the detailed phylogeny and function of OPB56 and related clones have remained unknown. Culturing of thermophilic bacterial consortia from compost by adaptation to grow on ionic-liquid pretreated switchgrass provided a consortium in which one of the most abundant members, NICIL-2, clustered with OPB56-related clones. Phylogenetic analysis using the full-length 16S rRNA gene from NICIL-2 demonstrated that it was part of a monophyletic clade, referred to as OPB56, distinct from the Bacteroidetes and Chlorobi. A near complete draft genome ( > 95% complete) was recovered from metagenomic data from the culture adapted to grow on ionic-liquid pretreated switchgrass using an automated binning algorithm, and this genome was used for marker gene-based phylogenetic analysis and metabolic reconstruction. Six additional genomes related to NICIL-2 were reconstructed from metagenomic data sets obtained from thermal springs at Yellowstone National Park and Nevada Great Boiling Spring. In contrast to the 16S rRNA gene phylogenetic analysis, protein phylogenetic analysis was most consistent with the clustering of the Chlorobea, Ignavibacteria and OPB56 into a single phylum level clade. Metabolic reconstruction of NICIL-2 demonstrated a close linkage with the class Ignavibacteria and the family Rhodothermaceae, a deeply branching Bacteroidetes lineage. The combined phylogenetic and functional analysis of the NICIL-2 genome has refined the membership in the phylum Chlorobi and emphasized the close evolutionary and metabolic relationship between the phyla Chlorobi and the Bacteroidetes.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1999

X-Ray Measured Masses for Clusters of Galaxies

Results of the analysis of Chandra observations fo the gas density and temperature profiles for several clusters f galaxies will be used to determine the amount and distribution of the total mass in clusters. These results will be compared with past results from ASCA. with theoretically predicted mass profiles and with mass profiles determined from gravitational lensing.

Forman, William↗
DOE OSTI2021

Unsupervised learning for identifying events in active target experiments

This article presents novel applications of unsupervised machine learning methods to the problem of event separation in an active target detector, the Active-Target Time Projection Chamber (AT-TPC). The overarching goal is to group similar events in the early stages of the data analysis, thereby improving efficiency by limiting the computationally expensive processing of unnecessary events. The application of unsupervised clustering algorithms to the analysis of two-dimensional projections of particle tracks from a resonant proton scattering experiment on 46 Ar is introduced. We explore the performance of autoencoder neural networks and a pre-trained VGG16 Simonyan and Zisserman (2015) convolutional neural network. We study clustering performance on both data from a simulated 46 Ar experiment, and real events from the AT-TPC detector. We find that a -means algorithm applied to simulated data in the VGG16 latent space forms almost perfect clusters. Additionally, the VGG16+-means approach finds high purity clusters of proton events for real experimental data. Here, we also explore the application of clustering the latent space of autoencoder neural networks for event separation. While these networks show strong performance, they suffer from high variability in their results.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Analysis of the crystal lattice instability for cage–cluster systems using the superatom model

We have investigated the lattice dynamics for a number of rare-earth hexaborides based on the superatom model within which the boron octahedron is substituted by one superatom with a mass equal to the mass of six boron atoms. Phenomenological models have been constructed for the acoustic and lowenergy optical phonon modes in RB{sub 6} (R = La, Gd, Tb, Dy) compounds. Using DyB{sub 6} as an example, we have studied the anomalous softening of longitudinal acoustic phonons in several crystallographic directions, an effect that is also typical of GdB{sub 6} and TbB{sub 6}. The softening of the acoustic branches is shown to be achieved through the introduction of negative interatomic force constants between rare-earth ions. We discuss the structural instability of hexaborides based on 4f elements, the role of valence instability in the lattice dynamics, and the influence of the number of f electrons on the degree of softening of phonon modes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

The weak lensing signal and the clustering of BOSS galaxies. II. Astrophysical and cosmological constraints

We perform a joint analysis of the abundance, the clustering, and the galaxy–galaxy lensing signal of galaxies measured from Data Release 11 of the Sloan Digital Sky Survey III Baryon Oscillation Spectroscopic Survey in our companion paper, Miyatake et al. The lensing signal was obtained by using the shape catalog of background galaxies from the Canada France Hawaii Telescope Legacy Survey, which was made publicly available by the CFHTLenS collaboration, with an area overlap of about 105 deg{sup 2}. We analyze the data in the framework of the halo model in order to fit halo occupation parameters and cosmological parameters (Ω{sub m} and σ{sub 8}) to these observables simultaneously, and thus break the degeneracy between galaxy bias and cosmology. Adopting a flat ΛCDM cosmology with priors on Ω{sub b}h{sup 2}, n{sub s}, and h from the analysis of WMAP 9 yr data, we obtain constraints on the stellar mass–halo mass relation of galaxies in our sample. Marginalizing over the halo occupation distribution parameters and a number of other nuisance parameters in our model, we obtain Ω{sub m}=0.310{sub −0.020}{sup +0.019} and σ{sub 8}=0.785{sub −0.044}{sup +0.044} (68% confidence). We demonstrate the robustness of our results with respect to sample selection and a variety of systematics such as the halo off-centering effect and possible incompleteness in our sample. Our constraints are consistent, complementary, and competitive with those obtained using other independent probes of these cosmological parameters. The cosmological analysis is the first of its kind to be performed at a redshift as high as 0.53.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1990

Quantitative characterization of spatial distribution of particles in materials: Application to materials processing

Most engineering materials contain second phase particles or fibers which serve to reinforce the matrix phase. The effect of reinforcements on material properties is usually analyzed in terms of the average volume fraction and spacing of reinforcements, quantities which are global microstructural characteristics. However, material properties can also depend on local microstructural characteristics; for example, on how uniformly the reinforcing phase is distributed in the material. The analysis method will then be applied to a materials processing problem to discover how processing parameters can be selected to maximize redistribution of the reinforcing phase during processing. Several mathematical analysis methods could be adapted to the problem of characterizing the distribution of particles in materials. A tessellation-based method was selected. In the first phase of the investigation, a software package was written to automate the analysis. Typical results are shown. The analysis technique allows the degree to which particles are clustered together, the size and spacing of particle clusters, and the particle density in clusters to be found. The analysis methods were applied to computer-generated distributions and to a few real particle-containing materials. Methods for analyzing a nonuniform particle distribution in a material can be applied to two broad classes of materials science problems: understanding how the resulting particle distribution affects properties. The analysis method described is applied to a materials processing problem: how to select extrusion conditions to maximize the redistribution of reinforcing particles that are initially nonuniformly distributed. In addition, the tessellation-based method to analyze star distributions in spiral galaxies was adapted, illustrating the diverse types of problems to which the analysis method can be applied.

Parse, J. B.↗
DOE OSTI2026

Lyman-$α$ forest holography: 3D predictions from 1D measurements

Cosmological analyses of Lyman-$α$ forest clustering rely on either one-dimensional correlations along individual sightlines or three-dimensional correlations between different sightlines. Because these observables probe the matter distribution on very different scales, they have traditionally been analyzed independently. In this work, we bridge this gap using ForestFlow, an emulator trained on a suite of cosmological hydrodynamical simulations that provides a unified description of Lyman-$α$ forest clustering from linear to nonlinear scales. This framework enables us to determine the range of three-dimensional clustering models compatible with the DESI one-dimensional flux power spectrum ($P_{\rm 1D}$). The resulting predictions successfully reproduce the large-scale clustering measured by the DESI BAO analysis and provide physically motivated priors on nonlinear clustering that are used in a companion paper presenting the full-shape analysis of the DESI DR2 Lyman-$α$ forest. We validate our methodology using the large-volume, high-resolution hydrodynamical simulation ACCEL-2, demonstrating excellent agreement across the full range of scales considered. Finally, we combine constraints from the $P_{\rm 1D}$ and BAO analyses on the parameter combinations $b_δσ_8$ and $b_ηf σ_8$, finding that the two probes provide comparable constraining power while exhibiting complementary parameter degeneracies. Our results establish a direct connection between one- and three-dimensional Lyman-$α$ forest measurements through ForestFlow, an approach we term Lyman-$α$ holography by analogy with the reconstruction of higher-dimensional structure from lower-dimensional information.

Chaves-Montero, J. [Barcelona, IFAE] (ORCID:000000↗
DOE OSTI2022

A computational study of Al n - and Al n -1 1Pt - clusters: the effects of doping and a uniform tuning gauge for single-atom nanocatalysts

Results of density functional theory calculations on Al n - and Al n -1 1Pt - , n = 2-8, clusters are presented and analyzed. The analysis includes different structural forms of the clusters characterized in terms of binding energy, spin and symmetry, and a comparative evaluation of various properties of the two systems viewed as connected through a single-Pt substitutional doping and examined in terms of their respective most stable structures. Furthermore, the Al n -1 1Pt - clusters are then used as a paradigmatic (model) case of single-atom nanocatalysts, with Pt as the catalytic center and Al n-1 as its support, to implement a uniform descriptor for gauging the tuning effects of all the parameters ( "knobs ") of a nanocatalyst that include the identity of the active center and the material and size of its support.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Spectroscopic Confirmation of Five Galaxy Clusters at z > 1.25 in the 2500 deg 2 SPT-SZ Survey

In this paper, we present spectroscopic confirmation of five galaxy clusters at 1.25 < z < 1.5, discovered in the 2500 deg 2 South Pole Telescope Sunyaev–Zel’dovich (SZ) survey. These clusters, taken from a mass-limited sample with a nearly redshift-independent selection function, have multiwavelength follow-up imaging data from the X-ray to near-IR and currently form the most homogeneous massive high-redshift cluster sample known. We identify 44 member galaxies, along with 25 field galaxies, among the five clusters, and describe the full set of observations and data products from Magellan/LDSS3 multiobject spectroscopy of these cluster fields. We briefly describe the analysis pipeline and present ensemble analyses of cluster member galaxies that demonstrate the reliability of the measured redshifts. We report z = 1.259, 1.288, 1.316, 1.401, and 1.474 for the five clusters from a combination of absorption-line (Ca ii H&K doublet—λλ3968, 3934) and emission-line ([O ii] λλ3727, 3729) spectral features. Moreover, the calculated velocity dispersions yield dynamical cluster masses in good agreement with the SZ masses for these clusters. We discuss the velocity and spatial distributions of passive and [O ii]-emitting galaxies in these clusters, showing that they are consistent with velocity segregation and biases observed in lower redshift South Pole Telescope clusters. We identify modest [O ii] emission and pronounced CN and Hδ absorption in a stacked spectrum of 28 passive galaxies with Ca ii H&K-derived redshifts. Lastly, this work increases the number of spectroscopically confirmed SZ-selected galaxy clusters at z > 1.25 from three to eight, further demonstrating the efficacy of SZ selection for the highest redshift massive clusters and enabling detailed study of these systems.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1991

Monte Carlo Shower Counter Studies

Activities and accomplishments related to the Monte Carlo shower counter studies are summarized. A tape of the VMS version of the GEANT software was obtained and installed on the central computer at Gallaudet University. Due to difficulties encountered in updating this VMS version, a decision was made to switch to the UNIX version of the package. This version was installed and used to generate the set of data files currently accessed by various analysis programs. The GEANT software was used to write files of data for positron and proton showers. Showers were simulated for a detector consisting of 50 alternating layers of lead and scintillator. Each file consisted of 1000 events at each of the following energies: 0.1, 0.5, 2.0, 10, 44, and 200 GeV. Data analysis activities related to clustering, chi square, and likelihood analyses are summarized. Source code for the GEANT user subprograms and data analysis programs are provided along with example data plots.

Snyder, H. David↗
DOE OSTI2016

Galaxies in X-Ray Selected Clusters and Groups in Dark Energy Survey Data. I. Stellar Mass Growth of Bright Central Galaxies Since z ~ 1.2

Using the science verification data of the Dark Energy Survey for a new sample of 106 X-ray selected clusters and groups, we study the stellar mass growth of bright central galaxies (BCGs) since redshift z ~ 1.2. Compared with the expectation in a semi-analytical model applied to the Millennium Simulation, the observed BCGs become under-massive/under-luminous with decreasing redshift. Here, we incorporate the uncertainties associated with cluster mass, redshift, and BCG stellar mass measurements into an analysis of a redshift-dependent BCG-cluster mass relation, $m_*$ $∝ \huge{(}$$\frac{M_{200}}{1.5x10^{14}M_⊙}\huge{)}$$^{0.24±0.08}$ $(1 + z)$$^{-0.19±0.34}$, and compare the observed relation to the model prediction. We estimate the average growth rate since z = 1.0 for BCGs hosted by clusters of M 200,z = 10 13.8 M ⊙ ; at z = 1.0: m * , BCG appears to have grown by 0.13 ± 0.11 dex, in tension at the ~2.5σ significance level with the 0.40 dex growth rate expected from the semi-analytic model. We show that the build-up of extended intracluster light after z = 1.0 may alleviate this tension in BCG growth rates.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

WIYN OPEN CLUSTER STUDY. LVII. OXYGEN ABUNDANCES OF SOLAR-TYPE DWARFS IN THE HYADES AND NGC 752

Oxygen has been proposed to be a superior tracer, compared to iron, for studying galactic chemical evolution. In the context of improving our understanding of the evolution of Galactic oxygen using open clusters, we present a spectroscopic analysis of oxygen and iron abundances in the 650 Myr old Hyades cluster and in the 1.45 Gyr old cluster NGC 752, using high-dispersion 7774 Å O I triplet region spectra of dwarfs in these clusters acquired with the Hydra MOS on the WIYN 3.5 m telescope. Motivated by recent improvements in analysis of the triplet, we use a strictly differential analysis in solar-type stars to obtain reliable O abundances. Using stars whose radial velocities and spectral cross-correlation analyses are consistent with single-star membership, we report Hyades cluster averages of [O/H] = 0.195 ± 0.010 and [Fe/H] = 0.130 ± 0.009 based on 22 stars, and NGC 752 cluster averages of [O/H] = –0.077 ± 0.02 and [Fe/H] = –0.063 ± 0.013 based on 36 stars (where the errors are σ{sub μ}; we discuss possible additional systematic errors). These cluster abundance averages are in very good agreement with most previous determinations. Whereas the [O/H] cluster averages utilize only stars found in the ''prime'' T {sub eff} range straddling the solar T {sub eff}, the [Fe/H] cluster averages come from stars exhibiting a flat [Fe/H]-T {sub eff} relation of over 1000 K for the Hyades and nearly 2000 K for NGC 752. Previous studies of open clusters younger than NGC 752 have reported oxygen triplet over abundances in cool dwarfs, as compared to oxygen abundances of the prime-T {sub eff} range. We report that NGC 752 also shows such overabundances, at a higher level than the Hyades overabundances, and thus contradicts the idea of a decline of such overabundances with increasing age. We discuss evidence for and against correlations of the oxygen overabundances with rotation, X-ray luminosity, chromospheric activity, and metallicity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Clusters of Monoisotopic Elements for Calibration in (TOF) Mass Spectrometry

Precise calibration in TOF MS requires suitable and reliable standards, which are not always available for high masses. We evaluated inorganic clusters of the monoisotopic elements gold and phosphorus (Au{sub n}{sup +}/Au{sub n}{sup -} and P{sub n}{sup +}/P{sub n}{sup -}) as an alternative to peptides or proteins for the external and internal calibration of mass spectra in various experimental and instrumental scenarios. Monoisotopic gold or phosphorus clusters can be easily generated in situ from suitable precursors by laser desorption/ionization (LDI) or matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS). Their use offers numerous advantages, including simplicity of preparation, biological inertness, and exact mass determination even at lower mass resolution. We used citrate-stabilized gold nanoparticles to generate gold calibration clusters, and red phosphorus powder to generate phosphorus clusters. Both elements can be added to samples to perform internal calibration up to mass-to-charge (m/z) 10–15,000 without significantly interfering with the analyte. We demonstrated the use of the gold and phosphorous clusters in the MS analysis of complex biological samples, including microbial standards and total extracts of mouse embryonic fibroblasts. We believe that clusters of monoisotopic elements could be used as generally applicable calibrants for complex biological samples. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗