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Search results for: Mass spectra
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Extraction of mass spectra free of background and neighboring component contributions from gas chromatography/mass spectrometry data
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Least Squares Estimators of Peptide Species Concentrations Based on Gaussian Mixture Decompositions of Protein Mass Spectra
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The use of fast molecular descriptors and artificial neural networks approach in organochlorine compounds electron ionization mass spectra classification
PublicationDeveloping of theoretical tools can be very helpful for supporting new pollutant detection. Nowadays, a combination of mass spectrometry and chromatographic techniques are the most basic environmental monitoring methods. In this paper, two organochlorine compound mass spectra classification systems were proposed. The classification models were developed within the framework of artificial neural networks (ANNs) and fast 1D and...
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Convenient identification of desulfoglucosinolates on the basis of mass spectra obtained during liquid chromatography-diode array-electrospray ionisation mass spectrometry analysis: Method verification for sprouts of different Brassicaceae species extracts
PublicationOver the past decade, glucosinolates (GLs) present in different tissues of Brassicaceae and their breakdown products, especially isothiocyanates formed after myrosinase catalyzed hydrolysis, have been regarded as not only environment friendly biopesticides for controlling soilborne pathogens, but most importantly as promising anticarcinogenic compounds. For these reasons, the identification and quantitative determination of the...
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Improving peak detection by Gaussian mixture modeling of mass spectral signal
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Low energy electron mass stopping power in H2
PublicationWe present experimental mass stopping powers of electrons in gaseous H2 obtained with a newly developed electron time-of-flight spectrometer, for the incident electron energy range of 10eV to 25eV. In our procedure the average energy loss is derived from our conversion of measured electron time-of-flight spectra into equivalent electron energy loss spectra so as to obtain the values of mass stopping power for electron scattering...
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Experimental determination of H2 mass stopping powers for low-energy electrons
PublicationWe present experimental mass stopping powers of electrons in gaseous H2 obtained with an electron time- of-flight spectrometer, for the incident electron energy range of 11 to 25 eV. In our procedure, the average energy loss is derived from conversion of the measured electron time-of-flight spectra into equivalent electron energy-loss spectra. Our present results are compared with the only available experimental measurement and...
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Ionization and ionic fragmentation of tetrahydrofuran molecules by electron collisions
PublicationElectron impact ionization and ionic fragmentation of tetrahydrofuran molecules in the gas phase were studied in the energy range from ionization threshold up to 150 eV using the technique of mass spectrometry. The cation mass spectra, ionization and ionic fragmentation efficiencies were measured over this energy range. Well-resolved mass peaks were detected in the mass range 10-72 amu and assigned to corresponding ionic molecular...
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Analytical data on molecular umbrella: cispentacin and molecular umbrella: fluorescent probe conjugates
Open Research DataAnalytical data (NMR, MS, FTIR) for nine conjugates of molecular umbrella with cispentacin, Lys(Mca) or Nap-NH2. The conjugates have been rationally designed as potential antifungal agents. 1H NMR and 13C NMR spectra were obtained at 500 MHz Varian Unity Plus spectrometer and the deuterated solvents were used as internal locks. High-resolution mass...
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Cross sections for ionization and ionic fragmentation of pyrimidine molecules by electron collisions
PublicationThe electron impact mass spectroscopy and the total ion collection measurements were used to investigate the ionization and ionic fragmentation of the pyrimidine, C4H4N2, molecules in the gasphase. The cation mass spectra were measured in the 10−85 amu range and the observed mass peaks assigned to corresponding ionic fragments. The most abundant cation in the mass spectra is the parent cation, C4H4N+2, at 80 amu. The appearance...
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Dehydrogenation in electron-induced dissociative ionization of pyridine molecule
PublicationThe electron-impact dissociative ionization of pyridine has been investigated using mass spectrometry. Thirty-two well-resolved mass peaks have been identified in the cation mass spectra and assigned to the most likely ionic molecular fragments. The new sixteen ionic fragments' appearance energies have been determined, and sixteen others remeasured. The total cross-section for electron-impact ionization of pyridine has been measured...
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Ionization and fragmentation of furan molecules by electron collisions
PublicationCation mass spectra obtained by electron impact were measured to investigate the ionization and ionic fragmentation of furan, C4H4O, molecules in the gas phase. The most abundant cations, with comparable intensities in the mass spectra, were the parent, C4H4O+, cation (68 amu) and the C3H3+ fragment (39 amu). The appearance energies of most of the observed ionic fragments were determined and the possible fragmentation processes...
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Methane (CH4) calibration set of FTIR spectra
Open Research DataThe calibration spectra for CH4 concentration calibration were supplied with this dataset
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Carbon dioxide (CO2) calibration set of FTIR spectra
Open Research DataThe calibration spectra for CO2 concentration calibration were supplied with this dataset
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Unveiling the electron-induced ionization cross sections and fragmentation mechanisms of 3,4-dihydro-2H-pyran
PublicationThe interactions of electrons with molecular systems under various conditions are essential to interdisciplinary research fields extending over the fundamental and applied sciences. In particular, investigating electron-induced ionization and dissociation of molecules may shed light on the radiation damage to living cells, the physicochemical processes in interstellar environments, and reaction mechanisms occurring in combustion...
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Carbon (II) oxide (CO) calibration set of FTIR spectra
Open Research DataThe calibration spectra for CO concentration calibration were supplied with this dataset
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Yields and Time-of-Flight Spectra of Neutral High-Rydberg Fragments at the K Edges of the CO2 Molecule
PublicationWe have studied the production of neutral fragments in high-Rydberg (HR) states at the C 1s and O 1s edges of the CO2 molecule by performing two kinds of experiments. First, the yields of neutral HR fragments were measured indirectly by ionizing such fragments in a static electric field and by collecting resulting singly charged positive ions as a function of the photon energy. Such measurements reveal not only excitations below...
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Thermal behaviour of vanadium xerogel powder under oxidizing atmosphere
Open Research DataThe DataSet contains the results of the thermal behavior of the vanadium xerogel powder. The information about xerogel powder synthesis is described in the Journal of Nanomaterials.
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Thermal behaviour of vanadium xerogel powder under argon atmosphere
Open Research DataThe DataSet contains the results of the thermal behavior of the vanadium xerogel powder. The information about xerogel powder synthesis is described in the Journal of Nanomaterials.
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Thermal behavior of (NH4)V4O10xH2O
Open Research DataThe DataSet contains the results of the thermal behavior of the (NH4)V4O10xH2O obtained by the hydrothermal method using different precursors: microstructured (commercially available) or nanostructured. The information about samples synthesis is described in the Materials.
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Electron impact ionization and cationic fragmentation of the pyridazine molecules
PublicationElectron impact mass spectroscopy was used to investigate ionization and cationic fragmentation of the pyridazine (1,2 diazine), C4H4N2, molecules in the gas phase. The mass spectra were measured and the observed mass peaks assigned to the corresponding cations. The appearance energies of most of the cationic fragments were determined and the possible fragmentation processes are discussed. The total cross section for electron...
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Thermal behaviour of NH4VO3 microcasketoids
Open Research DataThe DataSet contains the results of the thermal behavior of the ammonium metavanadate microcasketoids under argon and nitrogen atmosphere. Thermogravimetric analysis (TG) was carried out under argon or nitrogen atmosphere from 40C to 560C (with a heating rate of 10 C/min) using Netzsch STA 449 F1. The thermal behavior was also studied with mass spectrum...
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Thermal behaviour of NH4VO3 nanoflowers
Open Research DataThe DataSet contains the results of the thermal behavior of the ammonium metavanadate nanoflowers under argon and nitrogen atmosphere. Thermogravimetric analysis (TG) was carried out under argon or nitrogen atmosphere from 40C to 560C (with a heating rate of 10 C/min) using Netzsch STA 449 F1. The thermal behavior was also studied with mass spectrum...
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Thermal behaviour of NH4VO3 elongated microcrystals
Open Research DataThe DataSet contains the results of the thermal behavior of the ammonium metavanadate elongated microcrystals under argon and nitrogen atmosphere. Thermogravimetric analysis (TG) was carried out under argon or nitrogen atmosphere from 40C to 560C (with a heating rate of 10 C/min) using Netzsch STA 449 F1. The thermal behavior was also studied with mass...
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Thermal behaviour of NH4VO3 microflowers
Open Research DataThe DataSet contains the results of the thermal behavior of the ammonium metavanadate microflowers under argon and nitrogen atmosphere. Thermogravimetric analysis (TG) was carried out under argon or nitrogen atmosphere from 40C to 560C (with a heating rate of 10 C/min) using Netzsch STA 449 F1. The thermal behavior was also studied with mass spectrum...
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Thermal behaviour of ammonium vanadate nanocrystals
Open Research DataThe DataSet contains the thermal behavior of the ammonium vanadate nanostructures obtained by the hydrothermal method with different conditions. Thermogravimetric analysis (TG) was carried out under an argon atmosphere from 40C to 560C (with a heating rate of 10 C/min) using Netzsch STA 449 F1. The thermal behavior was also studied with mass spectrum...
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Thermal behaviour of commercial avaible NH4VO3
Open Research DataThe DataSet contains the results of the thermal behavior of the commercially available ammonium metavanadate (CAS 7803-55-6) under argon and nitrogen atmosphere. Thermogravimetric analysis (TG) was carried out under argon or nitrogen atmosphere from 40C to 560C (with a heating rate of 10 C/min) using Netzsch STA 449 F1. The thermal behavior was also...
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Thermal behavior of VO2/V2O3 nanostructures obtained at 500°C under argon atmosphere
Open Research DataThe DataSet contains the results of the thermal behavior of the VO2/V2O3 nanostructures. The vanadium oxides nanostructures were synthesized by the sol-gel method, where obtained xerogel powder was annealing at 500°C under an argon atmosphere. The information about xerogel powder synthesis is described in the Journal of Nanomaterials.
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Thermal behavior of VO2/V2O3 nanostructures obtained at 1000°C under argon atmosphere
Open Research DataThe DataSet contains the results of the thermal behavior of the VO2/V2O3 nanostructures. The vanadium oxides nanostructures were synthesized by the sol-gel method, where obtained xerogel powder was annealing at 1000°C under an argon atmosphere. The information about xerogel powder synthesis is described in the Journal of Nanomaterials.
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Thermal behavior of VO2/V2O3 nanostructures obtained at 650°C under reducing atmosphere
Open Research DataThe DataSet contains the results of the thermal behavior of the VO2/V2O3 nanostructures. The vanadium oxides nanostructures were synthesized by the sol-gel method, where obtained xerogel powder was annealing at 650°C under a reducing atmosphere (95% Ar 5% H2). The information about xerogel powder synthesis is described in the Journal of Nanomaterials.
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Thermal behavior of VO2/V2O3 nanostructures obtained at 400°C under argon atmosphere
Open Research DataThe DataSet contains the results of the thermal behavior of the VO2/V2O3 nanostructures. The vanadium oxides nanostructures were synthesized by the sol-gel method, where obtained xerogel powder was annealing at 400°C under an argon atmosphere. The information about xerogel powder synthesis is described in the Journal of Nanomaterials.
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Thermal behavior of VO2/V2O3 nanostructures obtained at 700°C under argon atmosphere
Open Research DataThe DataSet contains the results of the thermal behavior of the VO2/V2O3 nanostructures. The vanadium oxides nanostructures were synthesized by the sol-gel method, where obtained xerogel powder was annealing at 700°C under an argon atmosphere. The information about xerogel powder synthesis is described in the Journal of Nanomaterials.
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Thermal behavior of VO2/V2O3 nanostructures obtained at 800°C under argon atmosphere
Open Research DataThe DataSet contains the results of the thermal behavior of the VO2/V2O3 nanostructures. The vanadium oxides nanostructures were synthesized by the sol-gel method, where obtained xerogel powder was annealing at 800°C under an argon atmosphere. The information about xerogel powder synthesis is described in the Journal of Nanomaterials.
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Thermal behavior of VO2/V2O3 nanostructures obtained at 600°C under argon atmosphere
Open Research DataThe DataSet contains the results of the thermal behavior of the VO2/V2O3 nanostructures. The vanadium oxides nanostructures were synthesized by the sol-gel method, where obtained xerogel powder was annealing at 600°C under an argon atmosphere. The information about xerogel powder synthesis is described in the Journal of Nanomaterials.
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Determination of terpene profiles in potential superfruits
PublicationThe aim of this work was to characterize and compare the profiles of volatile terpenes in four potential superfruits. These profiles were determined using headspace solid-phase microextraction coupled with comprehensive two-dimensional gas chromatography linked to time-of-flight mass spectrometry. The proposed technique allowed the separation and identification of 79 terpenes present in cape gooseberry, crabapple, cherry silver...
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Environmental Fate of Two Psychiatric Drugs, Diazepam and Sertraline: Phototransformation and Investigation of their Photoproducts in Natural Waters
PublicationExperimental studies were conducted to investigate the photodegradation of diazepam and sertraline, two of the most frequently used psychiatric drugs, induced by xenon lamp irradiation, which overlap the sunlight spectra, and natural sunlight. Degradation kinetics was established indicating the occurrence of autocatalytic reactions. The application of liquid chromatography coupled to quadrupole time-of-flight mass spectrometry...
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Electron impact iozization of CCl4 and SF6 embedded in superfluid helium droplets
PublicationElectron impact ionization of helium nano-droplets containing several 104 He atoms and doped with CCl4 or SF6 molecules is studied with high-mass resolution. The mass spectra show significant clustering of CCl4 molecules, less so for SF6 under our experimental conditions. Positive ion efficiency curves as a function of electron energy indicate complete immersion of the molecules inside the helium droplets in both cases. For CCl4...
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Dissociative electron attachment to the radiosensitizing chemotherapeutic agent hydroxyurea
PublicationDissociative electron attachment to hydroxyurea was studied in the gas phase for electron energies ranging from zero to 9 eV in order to probe its radiosensitizing capabilities. The experiments were carried out using a hemispherical electron monochromator coupled with a quadrupole mass spectrometer. Diversified fragmentation of hydroxyurea was observed upon low energy electron attachment and here we highlight the major dissociation...
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Mass spectrometry based identification of geometric isomers during metabolic stability study of a new cytotoxic sulfonamide derivatives supported by quantitative structure-retention relationships
PublicationA set of 15 new sulphonamide derivatives, presenting antitumor activity have been subjected to a metabolic stability study. The results showed that besides products of biotransformation, some additional peaks occurred in chromatograms. Tandem mass spectrometry revealed the same mass and fragmentation pathway, suggesting that geometric isomerization occurred. Thus, to support this hypothesis, quantitative structure-retention relationships...
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Comprehensive two-dimensional gas chromatography for determination of the terpenes profile of blue honeysuckle berries
PublicationTerpenes are the main group of secondary metabolites, which play essential role in human. The establishment of the terpenes profile of berries of different blue honeysuckle cultivars was achieved by headspace solid-phase microextraction coupled with comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry (HS-SPME/GCGC-TOFMS). The berries were found to contain 44 terpenes identified by GCGC-TOFMS....
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Examination of Spectral Properties of Medicinal Plant Leaves Grown in Different Lighting Conditions Based on Mint Cultivation
PublicationCultivation in controlled environmental conditions can provide good quality medicinal herbs with consistent properties. A sensing system that can determine the contents of medicinal substances in plants using spectral characteristics of leaves would be a valuable tool. Viability of such sensing approach for mint had to be confirmed experimentally, as no data correlating contents of medicinal substances with spectral characteristics...
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Identification of novel halogenated naturally occurring compounds in marine biota by high-resolution mass spectrometry and combined screening approaches
PublicationMarine animals, plants or bacteria are a source of bioactive naturally-occurring halogenated compounds (NHCs) such as bromophenols (BPs), bromoanisoles (BAs) and hydroxylated or methoxylated analogues of polybrominated diphenyl ethers (HO-PBDEs, MeO-PBDEs) and bromobiphenyls (HO-BBs, MeO-BBs). This study applied a comprehensive screening approach using liquid chromatography high-resolution mass spectrometry and combining target,...
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Analysis
PublicationNew food products and diverse formulations containing the regulated steviol glycoside(s) as well as Stevia extracts or Stevia leaves have been brought on the global market. The upcoming multitude of such food products, but also their falsification and adulteration, does have impact on food analysis. Robust high-throughput methods that cope with different food matrices are required for food control to ensure food safety. The analysis...
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Dynamic mass measurement in checkweighers using a discrete time-variant low-pass filter
PublicationConveyor belt type checkweighers are complex mechanical systems consisting of a weighing sensor (strain gauge load cell, electrodynamically compensated load cell), packages (of different shapes, made of different materials) and a transport system (motors, gears, rollers). Disturbances generated by the vibrating parts of such a system are reflected in the signal power spectra in a form of strong spectral peaks, located usually in...
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Rubrene Thin Films with Viably Enhanced Charge Transport Fabricated by Cryo-Matrix-Assisted Laser Evaporation
PublicationAmong organic semiconductors, rubrene (RB; C42H28) is of rapidly growing interest for the development of organic and hybrid electronics due to exceptionally long spin diffusion length and carrier mobility up to 20 cm2V−1s−1 in single crystals. However, the fabrication of RB thin films resembling properties of the bulk remains challenging, mainly because of the RB molecule’s twisted conformation. This hinders the formation of orthorhombic...
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A general approach to study molecular fragmentation and energy redistribution after an ionizing event
PublicationWe propose to combine quantum chemical calculations, statistical mechanical methods, and photoionization and particle collision experiments to unravel the redistribution of internal energy of the furan cation and its dissociation pathways. This approach successfully reproduces the relative intensity of the different fragments as a function of the internal energy of the system in photoelectron–photoion coincidence experiments and...
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Raman investigation of the patina layers on Hungarian copper ingots from a fifteenth century shipwreck
PublicationWe report results of the patina study of underwater archeological finding ofmedieval copper objects performed by means of the Raman and complementary spectroscopic techniques. The objects were found submerged in the sea as cargo part of the ship which sunk in the Gulf of Gdańsk in 1408. The excavated collection consists of 230 oval ingots of the size and mass up to about 60 cm and 18 kg (total of 2 tons), respectively. In the Raman...
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Optical method supported by machine learning for dynamics of C‐reactive protein concentrations changes detection in biological matrix samples
PublicationIn this article we present the novel spectroscopy method supported with machine learning for real-time detection of infectious agents in wastewater. In the case of infectious diseases, wastewater monitoring can be used to detect the presence of inflammation biomarkers, such as the proposed C-reactive protein, for monitoring inflammatory conditions and mass screening during epidemics for early detection in communities of concern,...
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Electron interactions with Bis(pentamethylcyclopentadienyl) titanium(IV) dichloride and difluoride
PublicationWe present a combined experimental and theoretical study of the interaction of electrons with Bis(pentamethylcyclopentadienyl)titanium(IV) dichloride (Cp∗2TiCl2) and difluoride (Cp∗2TiF2). We report the experimental measurements of partial cross sections for the dissociative electron attachment (DEA) and the electron ionization (EI) mass spectra of isolated molecules. Estimates of the absolute cross sections are done on the basis...
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Investigation of RH effect on uncommon limonene ozonolysis products and SOA formation in indoor air with real time measurement techniques
PublicationScientific interest in SOA influence on indoor air quality increases since last 20 years. It is well known, that particles of nano-sized diameter pose a threat for human health causing, among others: eye, upper airway irritation, inflammatory response in cells, worsening asthma, hypertension, diabetes, and central nervous dysfunction. Terpenes are reactive VOCs, commonly emitted in indoor air and considered to be SOA precursors...