Artykuły w czasopismach: „Bruker Spectrometer”

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Zharkov, I. P., V. V. Safronov, V. O. Khodunov, V. M. Konoval, V. A. Maslov, A. V. Selivanov, A. G. Solonetskiy i in. "Expansion of Bruker Vertex 70v FTІR Spectrometer Capabilities". Science and innovation 13, nr 5 (21.11.2017): 73–77. http://dx.doi.org/10.15407/scine13.05.073.

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Zharkov, I. P., V. V. Safronov, V. O. Khodunov, V. M. Konoval, V. O. Maslov, А. V. Selivanov, A. G. Solonetsky i in. "Expansion of Bruker Vertex 70v FTІR Spectrometer Capabilities". Nauka ta innovacii 13, nr 5 (30.09.2017): 77–82. http://dx.doi.org/10.15407/scin13.05.077.

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Wikus, Patrick, Wolfgang Frantz, Rainer Kümmerle i Patrik Vonlanthen. "Commercial gigahertz-class NMR magnets". Superconductor Science and Technology 35, nr 3 (20.01.2022): 033001. http://dx.doi.org/10.1088/1361-6668/ac4951.

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Abstract Nuclear magnetic resonance (NMR) spectroscopy is a wide-spread analytical technique which is used in a large range of different fields, such as quality control, food analysis, material science and structural biology. In the widest sense, NMR is an analytical technique to determine the structure of molecules. At the time of writing this manuscript, commercial NMR spectrometers with a proton resonance frequency ⩾900 MHz are only available from Bruker. In 2019, Bruker installed the first 1.1 GHz (25.8 T) NMR spectrometer at the St. Jude Children Research Hospital in Memphis, Tennessee, followed by the installation of the first 1.2 GHz (28.2 T) NMR spectrometer at the University of Florence in Italy in 2020. These were the first commercial NMR spectrometers operating at magnetic fields in excess of what can be achieved with conventional low temperature superconductors, and which depend on high temperature superconductors to generate the required magnetic field. In this paper, the requirements on commercial NMR magnets are discussed and the history of high-field NMR magnets is reviewed. Bruker’s R&D program for 1.1 and 1.2 GHz NMR magnets and spectrometers will be described, and some of the key properties of these first commercial NMR magnets with high-temperature superconductors are reported.

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Weatherall, James C., Jeffrey Barber, Carolyn S. Brauer, Timothy J. Johnson, Yin-Fong Su, Christopher D. Ball, Barry T. Smith i in. "Adapting Raman Spectra from Laboratory Spectrometers to Portable Detection Libraries". Applied Spectroscopy 67, nr 2 (luty 2013): 149–57. http://dx.doi.org/10.1366/12-06759.

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Raman spectral data collected with high-resolution laboratory spectrometers are processed into a format suitable for importing as a user library on a 1064 nm DeltaNu first generation, field-deployable spectrometer prototype. The two laboratory systems used are a 1064 nm Bruker Fourier transform (FT)-Raman spectrometer and a 785 nm Kaiser dispersive spectrometer. The steps taken to adapt for device-dependent spectral resolution, wavenumber shifts between instruments, and relative intensity response are described. Effects due to the differing excitation laser wavelengths were found to be minimal, indicating—at least for the near-infrared (NIR)—that data can be ported between different systems, so long as certain measures are taken with regard to the reference and field spectra.

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Vallet, Alicia, Adrien Favier, Bernhard Brutscher i Paul Schanda. "ssNMRlib: a comprehensive library and tool box for acquisition of solid-state nuclear magnetic resonance experiments on Bruker spectrometers". Magnetic Resonance 1, nr 2 (23.12.2020): 331–45. http://dx.doi.org/10.5194/mr-1-331-2020.

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Abstract. We introduce ssNMRlib, a comprehensive suite of pulse sequences and jython scripts for user-friendly solid-state nuclear magnetic resonance (NMR) data acquisition, parameter optimization and storage on Bruker spectrometers. ssNMRlib allows the straightforward setup of even highly complex multi-dimensional solid-state NMR experiments with a few clicks from an intuitive graphical interface directly from the Bruker Topspin acquisition software. ssNMRlib allows the setup of experiments in a magnetic-field-independent manner and thus facilitates the workflow in a multi-spectrometer setting with a centralized library. Safety checks furthermore assist the user in experiment setup. Currently hosting more than 140 1D to 4D experiments, primarily for biomolecular solid-state NMR, the library can be easily customized and new experiments are readily added as new templates. ssNMRlib is part of the previously introduced NMRlib library, which comprises many solution-NMR pulse sequences and macros.

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Zharkov, I. P., V. V. Safronov, V. O. Khodunov, V. M. Konoval, V. O. Maslov, O. V. Selivanov, А. G. Solonetsky, V. V. Strelchuk, A. S. Nikolenko i B. I. Tsykaniuk. "Complex of Cryogenic Apparatus for Infrared Fourier Bruker Vertex 70v Spectrometer". Nauka ta innovacii 15, nr 4 (13.08.2019): 78–87. http://dx.doi.org/10.15407/scin15.04.078.

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Batchelor, R. L., F. Kolonjari, R. Lindenmaier, R. L. Mittermeier, W. Daffer, H. Fast, G. Manney, K. Strong i K. A. Walker. "Four Fourier transform spectrometers and the Arctic polar vortex: instrument intercomparison and ACE-FTS validation at Eureka during the IPY springs of 2007 and 2008". Atmospheric Measurement Techniques Discussions 2, nr 6 (6.11.2009): 2881–917. http://dx.doi.org/10.5194/amtd-2-2881-2009.

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Abstract. The Canadian Arctic Atmospheric Chemistry Experiment Validation Campaigns have been carried out at Eureka, Nunavut (80.05° N, 86.42° W) during the polar sunrise period since 2004. During the International Polar Year (IPY) springs of 2007 and 2008, three ground-based Fourier transform infrared (FTIR) spectrometers were operated simultaneously. This paper presents a comparison of trace gas measurements of stratospherically important species involved in ozone depletion, namely O3, HCl, ClONO2, HNO3 and HF, recorded with these three spectrometers. Total column densities of the gases measured with the new Canadian Network for the Detection of Atmospheric Change (CANDAC) Bruker 125HR are shown to agree to within 3.5% with the existing Environment Canada Bomem DA8 measurements. After smoothing both of these sets of measurements to account for the lower spectral resolution of the University of Waterloo Portable Atmospheric Research Interferometric Spectrometer for the Infrared (PARIS-IR), the measurements were likewise shown to agree with PARIS-IR to within 7%. Concurrent measurements of these gases were also made with the satellite-based Atmospheric Chemistry Experiment Fourier Transform Spectrometer (ACE-FTS) during overpasses of Eureka during these time periods. While one of the mandates of the ACE satellite mission is to study ozone depletion in the polar spring, previous validation exercises have identified the highly variable polar vortex conditions of the spring period to be a challenge for validation efforts. In this work, comparisons between the CANDAC Bruker 125HR and ACE-FTS have been used to develop strict criteria that allow the ground- and satellite-based instruments to be confidently compared. When these criteria are taken into consideration, there is shown to be no significant bias between the ACE-FTS and ground-based FTIR spectrometer for any of these gases.

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Batchelor, R. L., F. Kolonjari, R. Lindenmaier, R. L. Mittermeier, W. Daffer, H. Fast, G. Manney, K. Strong i K. A. Walker. "Four Fourier transform spectrometers and the Arctic polar vortex: instrument intercomparison and ACE-FTS validation at Eureka during the IPY springs of 2007 and 2008". Atmospheric Measurement Techniques 3, nr 1 (22.01.2010): 51–66. http://dx.doi.org/10.5194/amt-3-51-2010.

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Abstract. The Canadian Arctic Atmospheric Chemistry Experiment Validation Campaigns have been carried out at Eureka, Nunavut (80.05° N, 86.42° W) during the polar sunrise period since 2004. During the International Polar Year (IPY) springs of 2007 and 2008, three ground-based Fourier transform infrared (FTIR) spectrometers were operated simultaneously. This paper presents a comparison of trace gas measurements of stratospherically important species involved in ozone depletion, namely O3, HCl, ClONO2, HNO3 and HF, recorded with these three spectrometers. Total column densities of the gases measured with the new Canadian Network for the Detection of Atmospheric Change (CANDAC) Bruker 125HR are shown to agree to within 3.5% with the existing Environment Canada Bomem DA8 measurements. After smoothing both of these sets of measurements to account for the lower spectral resolution of the University of Waterloo Portable Atmospheric Research Interferometric Spectrometer for the Infrared (PARIS-IR), the measurements were likewise shown to agree with PARIS-IR to within 7%. Concurrent measurements of these gases were also made with the satellite-based Atmospheric Chemistry Experiment Fourier Transform Spectrometer (ACE-FTS) during overpasses of Eureka during these time periods. While one of the mandates of the ACE satellite mission is to study ozone depletion in the polar spring, previous validation exercises have identified the highly variable polar vortex conditions of the spring period to be a challenge for validation efforts. In this work, comparisons between the CANDAC Bruker 125HR and ACE-FTS have been used to develop strict criteria that allow the ground- and satellite-based instruments to be confidently compared. When these criteria are taken into consideration, the observed biases between the ACE-FTS and ground-based FTIR spectrometer are not persistent for both years and are generally insignificant, though small positive biases of ~5%, comparable in magnitude to those seen in previous validation exercises, are observed for HCl and HF in 2007, and negative biases of −15.3%, −4.8% and −1.5% are seen for ClONO2, HNO3 and O3 in 2008.

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Batchelor, Rebecca L., Kimberly Strong, Rodica Lindenmaier, Richard L. Mittermeier, Hans Fast, James R. Drummond i Pierre F. Fogal. "A New Bruker IFS 125HR FTIR Spectrometer for the Polar Environment Atmospheric Research Laboratory at Eureka, Nunavut, Canada: Measurements and Comparison with the Existing Bomem DA8 Spectrometer". Journal of Atmospheric and Oceanic Technology 26, nr 7 (1.07.2009): 1328–40. http://dx.doi.org/10.1175/2009jtecha1215.1.

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Abstract A new Bruker IFS 125HR Fourier transform spectrometer has been installed at the Polar Environment Atmospheric Research Laboratory at Eureka, Nunavut, Canada (80.05°N, 86.42°W). This instrument will become the Network for the Detection of Atmospheric Composition Change’s (NDACC’s) primary instrument at Eureka, replacing the existing Bomem DA8 Fourier transform spectrometer, and will operate throughout the sunlit parts of the year. This paper introduces the new instrument and describes the retrieval procedure, including a comprehensive error analysis. Total columns of O3, HCl, HF, HNO3, N2O, CH4, and CO are presented for the first full year of measurements (2007). Perturbations in the total column resulting from the presence of the Arctic polar vortex over Eureka and the chemical processes within it are visible, as are annual cycles driven by photochemistry and dynamics. Enhancements in the CO total column resulting from specific biomass burning smoke events can also be seen. An intercomparison between the existing Bomem DA8 and the new Bruker IFS 125HR was carried out in July 2007 and is presented here. The total columns derived from the two instruments are shown to be in excellent agreement, with mean differences for all gases of less than 2.3%.

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Stepanov, A. S., i N. V. Vasilyeva. "NEW OPPORTUNITIES TO IDENTIFY AND TYPE STAPHYLOCOCCUS spp. BY USING MALDI-TOF MASS SPECTROMETRY". Russian Journal of Infection and Immunity 8, nr 4 (16.01.2019): 489–96. http://dx.doi.org/10.15789/2220-7619-2018-4-489-496.

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Abstract.Mass spectrometry profiles of microorganisms obtained by time-of-flight matrix-associated laser desorption/ionization (MALDI-TOF) mass spectrometry are a source of information about peptide profiles can be used for microbial identification and typing. A variety of technical and bioinformational solutions complicate developing of a united mass-spectro-profile database. Staphylococcus spp. strains are good studied objects for identification by MALDI-TOF mass spectrometry, frequently resulting in nosocomial infections, especially in immunocompromised patients. Rapid differentiation of nosocomial, multiresistant and highly virulent isolates of Staphylococcus spp. Allows to reduce the lethality in weakened and immunocompromised patients. The study was aimed at assessing comparability and reproducibility of identification and typing results for Staphylococcus spp by MALDI-TOF mass spectrometry. Comparing 292 Staphylococcus spp. isolates in clinical specimens obtained fron the multidisciplinary hospital at the NWSMU im. I.I. Mechnikov was carried out by using MALDI-TOF mass spectrometer BactoSCREEN ID (Litech, Russia) and Bruker Biotyper 3.1 (Bruker GmbH, Germany). Comparability of Staphylococcus spp. identification showed that 95.9%; 12 isolates (4.1%) by “Bruker Biotyper 3.1” and 3 isolates (1.1%) by using “BactoSCREEN ID” were incorrectly identified. Repeated identification leveled the differences between the systems used. In addition, it was shown that the method of protein extraction did not affect reliability of Staphylococcus spp. species identification by using databases (÷2, p > 0.05) compared to intraspecific typing (÷2, p < 0.0001). Using different extraction protocols showed that Staphylococcus spp. mass-spectra differed by peak intensity level within the mass range up to 4000 m/z, 5300±600 m/z and 6500±500 m/z, as well as higher than 7000 m/z. Peaks of low-molecular weight peptides were detected under full protein extraction compared to sample preparation on plate extraction. To develop a unified protocol for mass-spectrometry profile processing, a reliability of the basic statistical variables (mode, median, maximum, minimum and arithmetic mean) was evaluated. Analysis of the median mass spectrometry profiles is recommended for Staphylococcus spp. intraspecific typing by using MALDI-TOF mass spectrometry as the most reproducible and consistent approach. As a result, two systems for MALDI-TOF mass spectrometry reliably identify Staphylococcus spp., but standardization of sample preparation and bioinformation analysis is required for Staphylococcus spp. typing.

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Zharkov, I. P., V. V. Safronov, V. O. Khodunov, V. M. Konoval, V. O. Maslov, O. V. Selivanov, A. G. Solonetsky, V. V. Strelchuk, A. S. Nikolenko i B. I. Tsykaniuk. "Complex of Cryogenic Apparatus for Infrared Fourier Bruker Vertex 70v Spectrometer". Science and innovation 15, nr 4 (20.09.2019): 69–77. http://dx.doi.org/10.15407/scine15.04.069.

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Mengel, M., B. P. Winnewisser i M. Winnewisser. "Overtone spectra of parahydrogen and orthodeuterium in the liquid phase". Canadian Journal of Physics 78, nr 4 (4.04.2000): 317–25. http://dx.doi.org/10.1139/p00-046.

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We report the results of our observations of liquid parahydrogen in the mid-infrared and of liquid parahydrogen and orthodeuterium in their first and second overtone regions using a Bruker IFS 120 HR Fourier transform spectrometer. We have determined intensity parameters for individual absorption features where possible and indicate analogies between the spectrum of the liquid and the corresponding spectrum of the solid phase of the hydrogens. PACS Nos.: 33.20Ea, 33.70Fd, 67.90+z

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Banach, T., Ł. Adaszek, D. Wyłupek, M. Winiarczyk i S. Winiarczyk. "Applicability of 2D gel electrophoresis and liquid chromatography in proteomic analysis of urine using mass spectrometry MALDI-TOF". Polish Journal of Veterinary Sciences 16, nr 3 (1.09.2013): 587–92. http://dx.doi.org/10.2478/pjvs-2013-0083.

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AbstractProteomics including the studies of the structure, function and dependences between proteins is more and more extensively applied in human medicine and veterinary medicine. The analysis of protein profiles of tissues and body fluid from healthy and ill individuals allows to identify diagnostic, prognostic and predictive markers in various pathological states in people and animals. This paper presents preparation of urine samples for analysis in the mass spectrometer MALDI-TOF (Ultraflextreme, Bruker, Bremen, Germany) by means of two methods: liquid chromatography based on the system Nano-LC (PROTEINER FC II, Bruker Daltonics, Bremen Germany). and two-direction electrophoresis 2DE (GE Healthcare, United Kingdom). Both methods enable separation of the mixture under consideration into individual fractions of high purity indispensable for obtaining readable mass spectra. The purpose of this paper is to determine applicability of these methods in analysis of protein composition of urine samples.

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Зятькова, А. Г., М. А. Меркулова i Ю. В. Конова. "Определение энергетической структуры и спектроскопических параметров колебательного состояния (v-=SUB=-5-=/SUB=-=v-=SUB=-12-=/SUB=-=1) молекулы C-=SUB=-2-=/SUB=-D-=SUB=-4-=/SUB=-". Журнал технической физики 128, nr 5 (2020): 583. http://dx.doi.org/10.21883/os.2020.05.49312.348-19.

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Ro-vibrational structure of v5+v12 band of C2D4 molecule was recorded by using the Bruker IFS 125HR Fourier spectrometer with a resolution of 0.0025 cm-1 in the first time. As the first step, the assignment of transitions has been made and then obtained results were used as initial experimental data to solve the inverse spectroscopic problem. A set of 12 spectroscopic parameters of the investigated vibrational state was determined for the first time with drms = 0.0013 cm-1.

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Moravec, A., G. Winnewisser, K. M. T. Yamada i C. E. Blom. "Improved Molecular Constants of Acetylene Obtained from the v5 Band System". Zeitschrift für Naturforschung A 45, nr 8 (1.08.1990): 946–52. http://dx.doi.org/10.1515/zna-1990-0802.

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Abstract A vibration-rotation band system of acetylene of the /Πu bending vibration v5 has been recorded with high resolution by a Bruker IFS 120 HR Michelson spectrometer. From the analysis of the hot band of the normal isotopic species, v4 + v5 - v4, and the fundamental band of HC13CH in natural abundance an improved set of constants has been derived. The intensity perturbation due to the l-type resonance has been clearly observed in the band system v4 + v5 -v4

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Ulshina, D. V., D. A. Kovalev, A. M. Zhirov, N. V. Zharinova, A. A. Khudoleev, O. I. Kogotkova, V. I. Efremenko, N. I. Evchenko i A. N. Kulichenko. "FEATURES OF MASS-SPECTROMETRIC PROTEIN PROFILES OF STRAINS OF BRUCELLOSIS CAUSATIVE AGENT DURING PREPARATION OF CULTURE ON VARIOUS NUTRIENT MEDIA". Journal of microbiology epidemiology immunobiology, nr 1 (28.02.2016): 29–34. http://dx.doi.org/10.36233/0372-9311-2016-1-29-34.

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Aim. Carry out comparative analysis using time-of-flight mass-spectrometry with matrix laser desorption/ionization (MALDI-TOF MS) of protein profiles of brucellosis causative agents (Brucella melitensis Rev-1 and Brucella abortus 19BA), cultivated in various nutrient media: Albimi agar, brucellagar and erythrit-agar. Materials and methods. Vaccine strains: Brucella melitensis Rev-1 and Brucella abortus 19BA. Protein profiling in linear mode on Microflex «Bruker Daltonics» MALDI-TOF mass-spectrometer. Results. A number of characteristic features of brucella mass-spectra was detected: in particular, preservation of the total qualitative composition of protein profiles of cultures and significant differences in the intensity of separate peaks depending on the nutrient medium used. Conclusion. Based on the analysis of the data obtained, use of Albimi agar as the nutrient medium for preparation of brucella culture samples for mass-spectrometric analysis was shown to be optimal.

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Razgonova, Mayya P., Yulia N. Zinchenko, Darya K. Kozak, Victoria A. Kuznetsova, Alexander M. Zakharenko, Sezai Ercisli i Kirill S. Golokhvast. "Autofluorescence-Based Investigation of Spatial Distribution of Phenolic Compounds in Soybeans Using Confocal Laser Microscopy and a High-Resolution Mass Spectrometric Approach". Molecules 27, nr 23 (25.11.2022): 8228. http://dx.doi.org/10.3390/molecules27238228.

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In this research, we present a detailed comparative analysis of the bioactive substances of soybean varieties k-11538 (Russia), k-11559 (Russia), k-569 (China), k-5367 (China), k-5373 (China), k-5586 (Sweden), and Primorskaya-86 (Russia) using an LSM 800 confocal laser microscope and an amaZon ion trap SL mass spectrometer. Laser microscopy made it possible to clarify in detail the spatial arrangement of the polyphenolic content of soybeans. Our results revealed that the phenolics of soybean are spatially located mainly in the seed coat and the outer layer of the cotyledon. High-performance liquid chromatography (HPLC) was used in combination with an amaZon SL BRUKER DALTONIKS ion trap (tandem mass spectrometry) to identify target analytes in soybean extracts. The results of initial studies revealed the presence of 63 compounds, and 45 of the target analytes were identified as polyphenolic compounds.

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Irshad, R., R. G. Grainger, D. M. Peters, R. A. McPheat, K. M. Smith i G. Thomas. "Laboratory measurements of the optical properties of sea salt aerosol". Atmospheric Chemistry and Physics Discussions 8, nr 1 (4.01.2008): 71–94. http://dx.doi.org/10.5194/acpd-8-71-2008.

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Abstract. The extinction spectra of laboratory generated sea salt aerosols have been measured from 1 μm to 20 μm using a Bruker 66v/S FTIR spectrometer. Concomitant measurements include temperature, pressure, relative humidity and the aerosol size distribution. The refractive indices of the sea salt have been determined using a simple harmonic oscillator band model (Thomas et al., 2004) for aerosol with relative humidities between 0.1% to 100% sea salt. The resulting refractive index spectra show significant discrepancies when compared to existing sea salt refractive indices.

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Xu, Wei, Meng Long Lai, Qi Su, Jing Hua Guo, Y. Y. Fang i Jin Xu. "Preparation and Stability Studies of a Desulfurizer Loaded on Porous Silica Gel". Advanced Materials Research 852 (styczeń 2014): 92–95. http://dx.doi.org/10.4028/www.scientific.net/amr.852.92.

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A novel ionic liquid 1,1,3,3-tetramethylguanidinium lactate (TMGL) has been prepared. And the stability of ionic liquid was determined at different temperatures and pressures, which shows extremely low vapor pressure and high thermal stability. TMGL was immobilized by adjusting the feed ratio (TMGL/SiO2) and particle size, the concentration of 0.90% sulfur dioxide gas passed into a certain amount of the loaded ionic liquid TMGL-SiO2, quickly reduced to less than 0.05%, the concentration was measured by a BRUKER Infra-red Spectrometer. This ionic liquid has potential applications in flue gas desulphuration (FGD).

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Ivanov, D. V., D. R. Baitimirov, S. F. Konev, E. K. Vasilenko i E. E. Aladova. "Research of Dosimetric Characteristics of Human Hair Depending on the Content of Melanine". MEDICAL RADIOLOGY AND RADIATION SAFETY 67, nr 4 (sierpień 2022): 89–95. http://dx.doi.org/10.33266/1024-6177-2022-67-4-89-95.

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Purpose: Investigation of paramagnetic properties of radiation-induced centers that occur when hair samples are irradiated with ionizing radiation, depending on the color of the sample. Material and methods: A Bruker Elexsys E580 electron paramagnetic resonance spectrometer was used. To improve the signal-to-noise ratio, the spectrum was recorded with three accumulations with a constant scan time equal to one minute. Measurements were made using a highly sensitive rectangular Bruker SuperHighQ resonator. For irradiation of samples, the linear electron accelerator UELR-10-10С2 of the innovation and implementation center for radiation sterilization of the Urals Federal University (Institute of Physics and technology) was used. Results: Research of the EPR signal parameters of the melanin in hair samples of different colors (black, brown, red and gray with different degrees of pigmentation) showed that the intensity of the EPR signal varies depending on the hair color. The higher the radiation sensitivity of the hair, the lighter the color of the hair. The melanin signal, which is the background for the radiation-induced signal, increases with increasing intensity of hair color.

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Ulshina, D. V., D. A. Kovalev, D. G. Ponomarenko, D. V. Rusanova, N. M. Shvetsova, T. V. Taran, I. V. Kuznetsova i in. "APPLICATION OF TIME-OF-FLIGHT MASS-SPECTROMETRY FOR DETECTION OF CAUSATIVE AGENT OF BRUCELLOSIS IN BLOOD SAMPLES IN EXPERIMENT". Journal of microbiology epidemiology immunobiology, nr 4 (28.08.2017): 9–17. http://dx.doi.org/10.36233/0372-9311-2017-4-9-17.

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Aim.Study the possibility to apply time-of-flight mass-spectrometry for detection of causative agent of brucellosis in blood. Materials and methods. Brucella strains: 5 Brucella melitensis and 21 Brucella abortus. Protein profiling in linear mode on MALD1-TOF mass-spectrometer Microflex «Bruker Daltonics». Results. Technique for disinfection and preparation of blood samples was modified and optimized for MALDI-TOF MS analysis. 120 representative protein profiles of sera extract were obtained that contain brucellosis causative agent. A resulting peak-list (super-spectrum) of the studied protein fraction of blood extract of a conditionally healthy human within the studied group was formed and analyzed. Conclusion. A scheme of brucella detection in blood samples by MALDI-TOF MS is proposed, based on detection of a complex of 15 genus-specific fragments. Signals on mass-spectra of extracts of leukocyte fraction of blood, artificially contaminated with brucellosis causative agents are characterized.

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Alberti, Carlos, Frank Hase, Matthias Frey, Darko Dubravica, Thomas Blumenstock, Angelika Dehn, Paolo Castracane i in. "Improved calibration procedures for the EM27/SUN spectrometers of the COllaborative Carbon Column Observing Network (COCCON)". Atmospheric Measurement Techniques 15, nr 8 (22.04.2022): 2433–63. http://dx.doi.org/10.5194/amt-15-2433-2022.

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Abstract. In this study, an extension on the previously reported status of the COllaborative Carbon Column Observing Network's (COCCON) calibration procedures incorporating refined methods is presented. COCCON is a global network of portable Bruker EM27/SUN FTIR spectrometers for deriving column-averaged atmospheric abundances of greenhouse gases. The original laboratory open-path lamp measurements for deriving the instrumental line shape (ILS) of the spectrometer from water vapour lines have been refined and extended to the secondary detector channel incorporated in the EM27/SUN spectrometer for detection of carbon monoxide (CO). The refinements encompass improved spectroscopic line lists for the relevant water lines and a revision of the laboratory pressure measurements used for the analysis of the spectra. The new results are found to be in good agreement with those reported by Frey et al. (2019) and discussed in detail. In addition, a new calibration cell for ILS measurements was designed, constructed and put into service. Spectrometers calibrated since January 2020 were tested using both methods for ILS characterization, open-path (OP) and cell measurements. We demonstrate that both methods can detect the small variations in ILS characteristics between different spectrometers, but the results of the cell method indicate a systematic bias of the OP method. Finally, a revision and extension of the COCCON network instrument-to-instrument calibration factors for XCO2, XCO and XCH4 is presented, incorporating 47 new spectrometers (of 83 in total by now). This calibration is based on the reference EM27/SUN spectrometer operated by the Karlsruhe Institute of Technology (KIT) and spectra collected by the collocated TCCON station Karlsruhe. Variations in the instrumental characteristics of the reference EM27/SUN from 2014 to 2017 were detected, probably arising from realignment and the dual-channel upgrade performed in early 2018. These variations are considered in the evaluation of the instrument-specific calibration factors in order to keep all tabulated calibration results consistent.

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Quinn, Kevin D., Charmion I. Cruickshank i Troy D. Wood. "Ultra High-Mass Resolution Paper Spray by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry". International Journal of Analytical Chemistry 2012 (2012): 1–6. http://dx.doi.org/10.1155/2012/382021.

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Paper Spray Ionization is an atmospheric pressure ionization technique that utilizes an offline electro-osmotic flow to generate ions off a paper medium. This technique can be performed on a Bruker SolariX Fourier transform ion cyclotron resonance mass spectrometer by modifying the existing nanospray source. High-resolution paper spray spectra were obtained for both organic and biological samples to demonstrate the benefit of linking the technique with a high-resolution mass analyzer. Error values in the range 0.23 to 2.14 ppm were obtained for calf lung surfactant extract with broadband mass resolving power (m/Δm50%) above 60,000 utilizing an external calibration standard.

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Мельников, Г. А., Н. М. Игнатенко, К. Н. Болдырев, О. А. Манжос i А. С. Громков. "Характерные особенности низкочастотной области инфракрасных спектров и кластерная модель строения жидкостей". Оптика и спектроскопия 131, nr 3 (2023): 361. http://dx.doi.org/10.21883/os.2023.03.55386.4535-22.

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The results of experimental and theoretical studies of the low-frequency region of infrared spectra and Raman scattering spectra in liquid cyclic hydrocarbons (arenes) and their halogen-substituted ones are analyzed. The results of experimental studies of 13 liquids in the range 20–700 cm–1 using a high-resolution all-wavelength vacuum Fourier spectrometer (Bruker IFS 125 HR) are presented. It is shown that the appearance of spectral bands in the low-frequency region (the region of the “boson” peak) of the infrared spectra of liquids is due to the formation and decay of cluster formations in the structure of the liquid.

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Frey, Matthias, Mahesh K. Sha, Frank Hase, Matthäus Kiel, Thomas Blumenstock, Roland Harig, Gregor Surawicz i in. "Building the COllaborative Carbon Column Observing Network (COCCON): long-term stability and ensemble performance of the EM27/SUN Fourier transform spectrometer". Atmospheric Measurement Techniques 12, nr 3 (11.03.2019): 1513–30. http://dx.doi.org/10.5194/amt-12-1513-2019.

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Abstract. In a 3.5-year long study, the long-term performance of a mobile, solar absorption Bruker EM27/SUN spectrometer, used for greenhouse gas observations, is checked with respect to a co-located reference Bruker IFS 125HR spectrometer, which is part of the Total Carbon Column Observing Network (TCCON). We find that the EM27/SUN is stable on timescales of several years; the drift per year between the EM27/SUN and the official TCCON product is 0.02 ppmv for XCO2 and 0.9 ppbv for XCH4, which is within the 1σ precision of the comparison, 0.6 ppmv for XCO2 and 4.3 ppbv for XCH4. The bias between the two data sets is 3.9 ppmv for XCO2 and 13.0 ppbv for XCH4. In order to avoid sensitivity-dependent artifacts, the EM27/SUN is also compared to a truncated IFS 125HR data set derived from full-resolution TCCON interferograms. The drift is 0.02 ppmv for XCO2 and 0.2 ppbv for XCH4 per year, with 1σ precisions of 0.4 ppmv for XCO2 and 1.4 ppbv for XCH4, respectively. The bias between the two data sets is 0.6 ppmv for XCO2 and 0.5 ppbv for XCH4. With the presented long-term stability, the EM27/SUN qualifies as an useful supplement to the existing TCCON network in remote areas. To achieve consistent performance, such an extension requires careful testing of any spectrometers involved by application of common quality assurance measures. One major aim of the COllaborative Carbon Column Observing Network (COCCON) infrastructure is to provide these services to all EM27/SUN operators. In the framework of COCCON development, the performance of an ensemble of 30 EM27/SUN spectrometers was tested and found to be very uniform, enhanced by the centralized inspection performed at the Karlsruhe Institute of Technology prior to deployment. Taking into account measured instrumental line shape parameters for each spectrometer, the resulting average bias across the ensemble with respect to the reference EM27/SUN used in the long-term study in XCO2 is 0.20 ppmv, while it is 0.8 ppbv for XCH4. The average standard deviation of the ensemble is 0.13 ppmv for XCO2 and 0.6 ppbv for XCH4. In addition to the robust metric based on absolute differences, we calculate the standard deviation among the empirical calibration factors. The resulting 2σ uncertainty is 0.6 ppmv for XCO2 and 2.2 ppbv for XCH4. As indicated by the executed long-term study on one device presented here, the remaining empirical calibration factor deduced for each individual instrument can be assumed constant over time. Therefore the application of these empirical factors is expected to further improve the EM27/SUN network conformity beyond the scatter among the empirical calibration factors reported above.

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Long, Fujin, Teresa B. Freedman, Thomas J. Tague i Laurence A. Nafie. "Step-Scan Fourier Transform Vibrational Circular Dichroism Measurements in the Vibrational Region above 2000 cm−1". Applied Spectroscopy 51, nr 4 (kwiecień 1997): 508–11. http://dx.doi.org/10.1366/0003702971940495.

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We present the results of a new Fourier transform infrared vibrational circular dichroism (FT-IR-VCD) spectrometer optimized for performance in the near-infrared region above 2000 cm−1. The instrument is capable of operating in either the conventional rapidscan mode or the step-scan mode and is designed around the Bruker IFS 55 FT-IR spectrometer. We find that in the region of hydrogen stretching, the instrument performs as well as or better than (depending on the spectral coverage and resolution desired) a corresponding dispersive grating VCD spectrometer, with noise levels at approximately 10−6 Δ A units for a two-hour collection at 8-cm−1 resolution. The performance is approximately a factor-of-2 better in signal-to-noise ratio in optimized step-scan operation in comparison to the corresponding results in rapid-scan operation. The reasons are traced to advantages in electronic filtering and undersampling efficiency in step-scan mode. It is expected that the advantages of step-scan will increase with increasing optical transition frequency, such as the region of overtone and combination bands between 4000 and 8000 cm−1.

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Меркулова, М. А., А. Н. Какаулин, О. В. Громова i Е. С. Бехтерева. "Анализ спектра высокого разрешения молекул в дублетных электронных состояниях: фундаментальная полоса ν-=SUB=-3-=/SUB=- диоксида хлора (-=SUP=-16-=/SUP=-O-=SUP=-35-=/SUP=-Cl-=SUP=-16-=/SUP=-O) в основном электронном состоянии X-=SUP=-2-=/SUP=-B-=SUB=-1-=/SUB=-". Оптика и спектроскопия 129, nr 8 (2021): 979. http://dx.doi.org/10.21883/os.2021.08.51191.1871-21.

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Vibration-rotation structure of the ν3 band of ClO2 was recorded with a Bruker IFS 125 HR Fourier spectrometer with a resolution of 0.0015 cm–1. Ro-vibrational analysis of the recorded experimental spectrum was made with an improved effective Hamiltonian and developed computer code for ro–vibrational spectra of open–shell free radical molecules including spin–rotation interactions. About 4200 transitions with the maximum values Nmax = 68 and Kamax = 21 belonging to the ν3 band were assigned and subsequently used to determine a set of 13 spectroscopic parameters of the vibrational state under study. The root-mean-square deviation of the results is drms = 2.4 ∙ 10-4 cm-1.

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Skupio, Rafał. "Określanie składu chemicznego i mineralnego skał z wykorzystaniem przenośnego spektrometru XRF pracującego w atmosferze helu". Nafta-Gaz 77, nr 4 (kwiecień 2021): 227–34. http://dx.doi.org/10.18668/ng.2021.04.02.

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W pracy przedstawiono możliwości prowadzenia pomiarów chemicznych z zastosowaniem przenośnego spektrometru fluorescencji rentgenowskiej z dyspersją energii EDXRF w atmosferze helu. Metodyka badawcza wraz z tworzeniem modeli i interpretacją danych powstała w oparciu o zastosowanie aparatu XRF firmy Bruker, model Tracer 5g. Prowadzenie pomiarów w atmosferze helu umożliwia obniżenie progów detekcji dla pierwiastków lekkich, w tym określanie udziałów sodu (Na) i magnezu (Mg) oraz pierwiastków wchodzących w zakres spektrometrycznego profilowania gamma: potasu (K), uranu (U) i toru (Th). Jednym z elementów nowej procedury pomiarowej jest przygotowanie preparatów w formie pastylek, przy użyciu prasy hydraulicznej o sile nacisku do 25 ton. Pomiary w atmosferze helu mogą być wykonywane jedynie na materiale skonsolidowanym (lita skała, rdzeń wiertniczy lub twarda pastylka). Materiał do badań został pobrany z rdzeni wiertniczych, następnie skwartowany i rozdzielony na poszczególne analizy. Wyniki analiz XRF uzyskane metodą, w której zastosowano przepływ helu, porównano z wynikami pomiarów wykonanych standardową aparaturą XRF, chemicznych badań laboratoryjnych, analiz składu mineralnego XRD oraz badań naturalnej promieniotwórczości gamma. Analizy XRF bez możliwości prowadzenia pomiarów w atmosferze helu wykonane zostały aparatem Titan S1 (firmy Bruker). Badania przeprowadzono na próbkach skał pochodzących z dwóch otworów wiertniczych – P4 (19 próbek) i J1 (11 próbek). W przypadku P4 dysponowano dokładnymi pomiarami laboratoryjnymi ICP-MS (ang. Inductively Coupled Plasma Mass Spectrometry), ICP-OES (ang. inductively coupled plasma mass spectrometry) oraz wynikami XRD, natomiast w J1 – wynikami badań radiometrycznych i mineralnych. W próbkach z otworu J1 występowały skalenie oraz dolomit, co umożliwiło przetestowanie budowy modeli uwzględniających te minerały w odniesieniu do wyznaczenia udziałów sodu i magnezu. W końcowej części pracy przedstawiono wykresy korelacyjne dla wybranych, najważniejszych pierwiastków budujących matrycę skalną, modele mineralno–chemiczne zbudowane na ich podstawie oraz wykresy korelacyjne dla spektrometrycznych pomiarów gamma.

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Priputnevich, T. V., A. R. Melkumyan, L. A. Lyubasovskaya, V. V. Muravieva, E. N. Ilina i G. T. Sukhikh. "MASS-SPECTROMETRY IN MICROBIOLOGICAL PRACTICE OF SCIENTIFIC CENTRE OF OBSTETRICS, GYNECOLOGY AND PERINATOLOGY". Journal of microbiology epidemiology immunobiology, nr 1 (28.02.2016): 52–58. http://dx.doi.org/10.36233/0372-9311-2016-1-52-58.

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Aim. Comparative evaluation of species identification of microorganisms by MALDI-TOF mass-spectrometry and automatic biochemical analyzer VITEK2 Compact30. Materials and methods. Species identification of18 400 isolates of microorganisms (staphylococci, streptococci, enterococci, enterobacteria, nonfermenting gram-negative bacteria, lactobacilli, anaerobes, yeast fungi, neisseriae), isolated from vagina of pregnant and non-pregnant women and from newborns, was carried out. Identification of the isolated microorganisms was carried out by automatic bac-teriologic analyzer VITEK2 Compact30 (BioMerieux, France) and MALDI-TOF-MS analysis method on AutoflexIII (Bruker Daltonics, Germany) mass-spectrometer. Results. Comparative identification of 2005 isolates of microorganisms was carried out. Sequencing of ribosomal RNA was used as a reference method. Authenticity of species identification my MALDI-TOF-MS analysis method was: for staphylococci (95.8%), enterococci (97.5%), enterobacteria (98.4%), nonfermenting gram-negative bacteria (93.6%), P-hemolytic staphylococci (93.8%), lactobacilli (92.8%), yeast fungi (99.9%). Conclusion. Introduction of MALDI-TOF-MS analysis technology into practical work of microbiological laboratories exceeds previously used methods of microbiological testing in terms of speed, cost and authenticity of identification of a wide spectrum of microorganisms.

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Bobrowska, Marta, Janusz Typek, Grzegorz Zolnierkiewicz, Kamil Wardal, Niko Guskos, Iwona Pelech, Marcin Podsiadly i Urszula Narkiewicz. "Magnetic resonance study of carbon encapsulated Ni nanoparticles". Open Chemistry 10, nr 6 (1.12.2012): 1963–68. http://dx.doi.org/10.2478/s11532-012-0123-1.

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AbstractMagnetic resonance study of six samples consisting of carbon encapsulated nickel nanoparticles or carbon nanotubes ended with such nickel nanoparticles was carried out at room temperature. Samples of Ni/C were prepared by carburization of nanocrystalline nickel by ethylene (C2H4) and methane (CH4). Hydrocarbons decomposition on nickel nanoparticles was done at temperatures 500, 600 and 700°C. Magnetic resonance spectra of samples designated as CH4/500, CH4/600, CH4/700, C2H4/500, C2H4/600 and C2H4/700 were obtained by Bruker E 500 spectrometer. The integrated intensities of the resonance spectra were correlated with the carburization conditions (temperature, type of hydrocarbon) during samples preparation. A core-shell model of the investigated samples allowed rough estimation of appropriate shell sizes.

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Бехтерева, Е. С., А. Н. Какаулин, М. А. Меркулова, О. В. Громова, Ю. В. Конова i К. Зидо. "Спектроскопия высокого разрешения молекул типа асимметричного волчка в несинглетных электронных состояниях: полоса ν_1+ν-=SUB=-3-=/SUB=- молекулы ClO-=SUB=-2-=/SUB=-". Оптика и спектроскопия 130, nr 9 (2022): 1327. http://dx.doi.org/10.21883/os.2022.09.53291.3536-22.

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Using a Bruker IFS 125 HR Fourier spectrometer, the high-resolution spectrum of $^{16}$O$^{35}$\text{Cl}$^{16}$O molecule was recorded in the region of the $\nu_1+\nu_3$ band, in in which more than 2000 transitions with maximum values \textit{N}$^{max}$=59 and \textit{K}$^{max}_a$ = 16 were interpreted. The analysis of the obtained experimental information was performed on the basis of the model from ( Phys. Chem. Chem. Phys. 2021. V. 23. N. 8. P. 4580--4596) which takes into account the presence of spin-rotation interactions in the molecule. The standard deviation was $d_{rms}$ = 2.5 $\cdot 10^{-4} \text{cm}^{-1}$ and is 35 times higher than the result known in the literature.

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Кузнецов, А. В., Н. И. Распопова, О. В. Громова, Е. С. Бехтерева, М. А. Кошелев i И. А. Вельмужова. "Колебательно-вращательный спектр высокого разрешения в районе полос 3ν-=SUB=-4-=/SUB=-, ν-=SUB=-2-=/SUB=-+2ν-=SUB=-4-=/SUB=- и 2ν-=SUB=-2-=/SUB=-+ν-=SUB=-4-=/SUB=- молекулы -=SUP=-72-=/SUP=-GeH-=SUB=-4-=/SUB=-". Оптика и спектроскопия 130, nr 3 (2022): 345. http://dx.doi.org/10.21883/os.2022.03.52160.2775-21.

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The high-resolution spectrum of the 72GeH4 molecule was recorded on a Bruker IFS 125HR Fourier spectrometer with an optical resolution of 0.003 cm-1. The line positions were analyzed for ten interacting vibrational-rotational bands 3ν4 (1F2, F1, 2F2), v2+ 2ν4 (1E, F1, F2, 2E) and 2ν2+v4 (1F2, F1, 2F2) in the range 2350-2750 cm-1. As a result of the analysis, 1726 experimental lines were identified with the maximum value of the quantum number Jmax = 17; then used in the fitting procedure with parameters of the effective Hamiltonian. The resulting set of 35 spectroscopic parameters describes the vibrational-rotational structure of the spectrum with drms = 7.5 · 10-4 cm-1.

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Gulaczyk, Iwona, Marek Kręglewski, Pierre Asselin, Olivier Pirali i Isabelle Kleiner. "The NH2 scissors band of methylamine". Canadian Journal of Physics 98, nr 6 (czerwiec 2020): 560–66. http://dx.doi.org/10.1139/cjp-2019-0469.

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For the first time the ν4 NH2 scissors band has been assigned in a high-resolution infrared spectrum. A rotationally resolved spectrum of methylamine was recorded using two infrared spectroscopic techniques. A White-type multi-pass cell device coupled to the Bruker IFS 125 HR Fourier transform spectrometer was implemented on the AILES beamline at the SOLEIL synchrotron facility and a room-temperature spectrum of the whole band in the region of 1540–1710 cm−1 was recorded with a resolution of 0.001 cm−1. Then, a low-temperature high-resolution spectrum in the 1622.5–1655.6 cm−1 range of Q and R branches of the ν4 band was recorded using a quantum cascade laser spectrometer. Preliminary assignment was carried out in the NH2 scissors band region, and about 2200 transitions for K from 0 to 6 have been assigned for A, B, and E1 symmetry species. The simultaneous fit of assigned lines using a group-theoretical effective Hamiltonian was not successful; instead simple polynomial series expansions were used for each symmetry and K value.

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Lapina, Anastasiya S., i Vladimir A. Kurkin. "The study of the flavonoid composition of the herb of monarda fistulosa leaves". Aspirantskiy Vestnik Povolzhiya 19, nr 5-6 (28.05.2020): 135–42. http://dx.doi.org/10.17816/2072-2354.2019.19.3.135-142.

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Actuality. The herb of Monarda fistulosa L. contains the essential oil and flavonoids, which are of the greatest interest in terms of pharmacological properties. The herb of Monarda fistulosa L. contains a number of flavonoids (rutin, hesperidin, diosmin, quercetin, luteolin, luteolin-7-O-glucoside, naringenin, catechin), however, the literature on the flavonoid composition of this plant is contradictory. In turn, this gives rise to a variety of approaches to standartization of the herb Monarda fistulosa L. The aim is to study the flavonoid composition of Monarda fistulosa L. by means of column chromatography and high performance liquid chromatography (HPLC). Materials and methods. The herb Monarda fistulosa L. was collected during the flowering period at the Botanical Garden of Samara University in 2018. Individual substances were isolated by means of column chromatography. Bruker DRX 500 instrument (126.76 MHz) was used to determine 13C NMR spectra, and Bruker AM 300 instrument (300 MHz) was used to determine 1H NMR spectra. Mass spectra were recorded by mass-spectrometer Kratos MS-30, UV spectra were recorded by means of the spectrophotometer Specord 40 (Analytik Jena). HPLC analysis was carried out with the use of chromatograph Milichrom-6 (NPO Nauchpribor). Results. For the first time column chromatography by means of 1H-NMR, 13C-NMR, UV spectroscopy, mass spectrometry allowed to isolate from Monarda fistulosa L. and characterize the following flavonoids: isorhoifolin (7-O-rutinoside of apigenin), linarin (7-O-rutinoside of acacetin), didymin (7-O-rutinoside of isosakuranetin), monardoside (5-O-rutinoside of apigenin), apigenin, acacetin. The composition of flavonoids was studied by means of HPLC method and isolated individual substances. Conclusion. The results can be used to develop a pharmacopoeial monograph for a new type of raw material Monarda fistulosa herb.

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Kuznetsov A. V., Raspopova N. I., Gromova O. V., Bekhtereva E. S., Koshelev M. A. i Velmuzhova I. A. "The vibrational-rotational high-resolution spectrum in the region of 3ν-=SUB=-4-=/SUB=-, ν-=SUB=-2-=/SUB=-+2ν-=SUB=-4-=/SUB=- and 2ν-=SUB=-2-=/SUB=-+ν-=SUB=-4-=/SUB=- bands of the -=SUP=-72-=/SUP=-GeH-=SUB=-4-=/SUB=- molecule". Optics and Spectroscopy 132, nr 3 (2022): 339. http://dx.doi.org/10.21883/eos.2022.03.53554.2775-21.

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The high-resolution spectrum of the 72GeH4 molecule was recorded on a Bruker IFS 125HR Fourier spectrometer with an optical resolution of 0.003 cm-1. The line positions were analyzed for ten interacting vibrational-rotational bands 3ν4 (1F2, F1, 2F2), ν2+ 2ν4 (1E, F1, F2, 2E) and 2ν2+ν4 (1F2, F1, 2F2) in the range 2350-2750 cm-1. As a result of the analysis, 1726 experimental lines were identified with the maximum value of the quantum number Jmax = 17; then used in the fitting procedure with parameters of the effective Hamiltonian. The resulting set of 35 spectroscopic parameters describes the vibrational-rotational structure of the spectrum with drms = 7.5· 10-4 cm-1. Keywords: GeH4, spectroscopic parameters, vibrational spectrum analysis, high-resolution Fourier spectra.

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Jabet, Arnaud, Anne-Cécile Normand, Alicia Moreno-Sabater, Jacques Guillot, Veronica Risco-Castillo, Sophie Brun, Magalie Demar i in. "Investigations upon the Improvement of Dermatophyte Identification Using an Online Mass Spectrometry Application". Journal of Fungi 8, nr 1 (11.01.2022): 73. http://dx.doi.org/10.3390/jof8010073.

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Online MALDI-TOF mass spectrometry applications, such as MSI-2, have been shown to help identify dermatophytes, but recurrent errors are still observed between phylogenetically close species. The objective of this study was to assess different approaches to reduce the occurrence of such errors by adding new reference spectra to the MSI-2 application. Nine libraries were set up, comprising an increasing number of spectra obtained from reference strains that were submitted to various culture durations on two distinct culture media: Sabouraud gentamicin chloramphenicol medium and IDFP Conidia medium. The final library included spectra from 111 strains of 20 species obtained from cultures on both media collected every three days after the appearance of the colony. The performance of each library was then analyzed using a cross-validation approach. The spectra acquisitions were carried out using a Microflex Bruker spectrometer. Diversifying the references and adding spectra from various culture media and culture durations improved identification performance. The percentage of correct identification at the species level rose from 63.4 to 91.7% when combining all approaches. Nevertheless, residual confusion between close species, such as Trichophyton rubrum, Trichophyton violaceum and Trichophyton soudanense, remained. To distinguish between these species, mass spectrometry identification should take into account basic morphological and/or clinico-epidemiological features.

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Lindenmaier, Rodica, Rebecca L. Batchelor, Kimberly Strong, Hans Fast, Florence Goutail, Felicia Kolonjari, C. Thomas McElroy, Richard L. Mittermeier i Kaley A. Walker. "An evaluation of infrared microwindows for ozone retrievals using the Eureka Bruker 125HR Fourier transform spectrometer". Journal of Quantitative Spectroscopy and Radiative Transfer 111, nr 4 (marzec 2010): 569–85. http://dx.doi.org/10.1016/j.jqsrt.2009.10.013.

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Zemaitis, Kevin J., Alexandra M. Izydorczak, Alexis C. Thompson i Troy D. Wood. "Streamlined Multimodal DESI and MALDI Mass Spectrometry Imaging on a Singular Dual-Source FT-ICR Mass Spectrometer". Metabolites 11, nr 4 (20.04.2021): 253. http://dx.doi.org/10.3390/metabo11040253.

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The study of biological specimens by mass spectrometry imaging (MSI) has had a profound influence in the various forms of spatial-omics over the past two decades including applications for the identification of clinical biomarker analysis; the metabolic fingerprinting of disease states; treatment with therapeutics; and the profiling of lipids, peptides and proteins. No singular approach is able to globally map all biomolecular classes simultaneously. This led to the development of many complementary multimodal imaging approaches to solve analytical problems: fusing multiple ionization techniques, imaging microscopy or spectroscopy, or local extractions into robust multimodal imaging methods. However, each fusion typically requires the melding of analytical information from multiple commercial platforms, and the tandem utilization of multiple commercial or third-party software platforms—even in some cases requiring computer coding. Herein, we report the use of matrix-assisted laser desorption/ionization (MALDI) in tandem with desorption electrospray ionization (DESI) imaging in the positive ion mode on a singular commercial orthogonal dual-source Fourier transform ion cyclotron resonance (FT-ICR) instrument for the complementary detection of multiple analyte classes by MSI from tissue. The DESI source was 3D printed and the commercial Bruker Daltonics software suite was used to generate mass spectrometry images in tandem with the commercial MALDI source. This approach allows for the generation of multiple modes of mass spectrometry images without the need for third-party software and a customizable platform for ambient ionization imaging. Highlighted is the streamlined workflow needed to obtain phospholipid profiles, as well as increased depth of coverage of both annotated phospholipid, cardiolipin, and ganglioside species from rat brain with both high spatial and mass resolution.

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Mihai, Adriana Laura, Mioara Negoiță, Alina Cristina Adascălului, Valentin Ionescu i Nastasia Belc. "Evaluation of Fatty Acids Composition of Some Food Samples by Using GC-MS and NMR Techniques". “Agriculture for Life, Life for Agriculture” Conference Proceedings 1, nr 1 (1.07.2018): 548–54. http://dx.doi.org/10.2478/alife-2018-0086.

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Abstract The purpose of this paper was to compare the composition (weight % of total identified FA) in saturated (SFA), monounsaturated (MUFA) and polyunsaturated (PUFA) fatty acids from 3 food matrices (sunflower oil, palm oil and lard) by 2 different techniques, gas chromatography - mass spectrometry (GC-MS) and nuclear magnetic resonance (NMR). For GC-MS technique, fatty acid methyl esters (FAMEs) identification in the samples was performed by comparison of the retention times (RT) and the mass/charge (m/z) ratio characteristic of each FAME component in the reference standards used (F.A.M.E. Mix C4 - C24 and SRM®2377). FAMEs quantification from food samples was realized by applying correction factors calculated based on reference standards. NMR spectra were recorded on a Bruker Advance 400 MHz spectrometer, operating at 9.4 Tesla corresponding to the resonance frequency of 400.13 MHz for the 1H nucleus. The NMR spectra was recorded directly on the oil without any sample preparation. The difference between the mean values of the fatty acids content determined by GC-MS and NMR was not more than ± 15% for sunflower oil and lard, and ± 6% for palm oil.

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Yang, Jian Ping. "Study of Catalytic Cracking of Asphaltene in Near-Critical Water". Advanced Materials Research 860-863 (grudzień 2013): 1021–25. http://dx.doi.org/10.4028/www.scientific.net/amr.860-863.1021.

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The method of solvent division is adopted to separate asphaltene from Shengli heavy oil by n-heptane. 1HNMR and 13CNMR spectrum of asphaltene were determined with a Bruker Avance 400 NMR spectrometer. Combining with the elemental analysis results, the aromatic-ring structure is main structural composition in the asphaltene. Asphaltene was catalyzed and cracked with naphthenate nickel as catalytic cracking catalyst in near-critical water. The suitable reactional condition was obtained by orthogonal experiment method, reaction temperature 300°C, the mass fraction of catalyst used 0.6%, reaction time 24h. By testing element content of cracked asphaltene, carbon element content had reduced 0.06%~0.80%; hydrogen element content had reduced by 0.74%~3.41%; oxygen element content had reduced by 3.12%~27.1%; nitrogen element content had reduced by 0.40%~13.47%; sulfur element content had reduced by 9.85%~31.26%.

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Brooke, Christopher, Howell Edwards, Peter Vandenabeele, Sylvia Lycke i Michelle Pepper. "Raman Spectroscopic Analysis of an Early 20th Century English Painted Organ Case by Temple Moore". Heritage 3, nr 4 (21.10.2020): 1148–61. http://dx.doi.org/10.3390/heritage3040064.

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An organ case from Lincoln, England, designed by the architect Temple Moore in 1907 was examined during conservation work using Raman spectroscopy in order to analyze the decorative paint composition. Samples from the six principal colours were extracted and examined using a Bruker Senterra R200-L spectrometer. The results are the first known formal analysis of a painted scheme by this architect, and they reveal a mixture of commonly used pigments for the period and the unexpected use of simpler, earth pigments, along with an unusual admixture in the red, along with an organic additive. The findings are of importance to both the conservation of Temple Moore’s artwork, in understanding the experimentation used in early twentieth-century England, and in furthering our knowledge of ecclesiastical decorative artwork of the late nineteenth and early twentieth centuries.

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Jenes, P. David, Laurence R. Schimleck, Chi-Leung So, Alexander Clark III i Richard F. Daniels. "High Resolution Scanning of Radial Strips cut from Increment Cores by Near Infrared Spectroscopy". IAWA Journal 28, nr 4 (2007): 473–84. http://dx.doi.org/10.1163/22941932-90001657.

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Near infrared (NIR) spectroscopy provides a rapid method for the determination ofwood properties of radial strips. The spatial resolution of the NIR measurements has generally been limited to sections 10mm wide and as a consequence the estimation of wood properties of individual rings or within rings has not been possible. Many different NIR instruments can be used to collect NIR spectra from the surface of radial strips at relatively high spatial resolution and the purpose of this study was to compare wood property calibrations obtained using NIR spectra collected in 5 mm and 2 mm seetions with several different NIR instruments. We found that calibrations based on spectra collected in 5 mm seetions had good statistics, with those based on the Bruker Vector 22/N spectrometer the strongest. Of the three properties examined (density, microfibril angle and stiffness), density had the weakest statistics. When the spatial resolution was decreased to 2 mm, calibration and prediction statistics were weaker than those at 5 mm. RPDp's were relatively low with the highest being 1.76 for predicted stiffness based on NIR spectra obtained using the ASD Field Spec Pro spectrometer. Based on the low RPDp's, we conclude that none of the instruments examined were suitable for scanning radial strips at a spatial resolution of 2 mm.

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Tochilina, A. G., I. V. Belova, I. V. Solovieva, I. S. Gorlova, T. P. Ivanova i V. A. Zhirnov. "CHARACTERISTICS OF BIOLOGICAL AND MOLECULAR-GENETIC PROPERTIES OF LACTOBACILLUS FERMENTUM 90 TC-4 PROBIOTIC STRAIN". Journal of microbiology, epidemiology and immunobiology, nr 2 (28.04.2016): 16–23. http://dx.doi.org/10.36233/0372-9311-2016-2-16-23.

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Aim. Confirmation of taxonomic position of Lactobacillus fermentum 90 TC-4 strain using phenotypic (classic microbiological, MALDI TOF mass-spectrometry) and genetic (16S rRNA gene segment sequencing and full genome sequencing) methods. Materials and methods. Object of the study - Lactobacillus fermentum 90 TC-4 strains from various collections. Mass-spectrometric analysis was carried out using Autoflex MALDI TOF mass-spectrometer (Bruker Daltonics, Germany), study of biochemical properties of the strain was carried out using API 50 CHL strips (Biomerueux, France), “DNA-sorb B” kit was used for isolation ofgenome DNA (CRIE, Moscow). Sequencing of the accumulated fragments of 16S rRNA gene was carried out using GenomeLab GeXP sequencing (Beckman Coulter, USA), full genome sequencing was carried out in MiSeq platform (Illumina). Assembly ofgenome and bioinformation analysis was carried out using BLAST program (www.blast.ncbi.nlm.nih.gov/blast.cgi), «CLC Bio Assembly» and genome server RAST (rast.nmpdr.org). Results. L. fermentum 90 TC-4 strain was established to be contaminated by L. plantarum culture in a series of cases. As a result of identification of a pure culture of L. fermentum 90 TC-4 strain using a specter of high-technology methods, membership of the strain in L. fermentum species has been proven. Conclusion. Taxonomic status of L. fermentum 90 TC-4 strain was confirmed.

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Bouchard, Mathieu, Alex Milliard, Sebastien Rivard i Sharon Ness. "ISO 9516-1 simplified borate fusion/WDXRF analytical method for iron ore including total iron analysis: Part 2". Powder Diffraction 29, nr 2 (29.04.2014): 170–75. http://dx.doi.org/10.1017/s0885715614000323.

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A very efficient analytical method using an automated fusion machine as sample preparation tool and a wavelength-dispersive X-ray fluorescence (WDXRF) spectrometer for the determination of all the elements of interest for the iron ore industry has been optimized from the ISO 9516-1 standard method. This updated method allows for the simplification of both laboratory and spectrometry processes and so, in comparison with the original International Organization for Standardization (ISO) method, becomes less restrictive in practice. This method was used to prepare a large variety of iron ores and exploration samples from all over the world. Results of the prevailing XRF application based on pure oxide standards as described in the ISO standard method are compared to the results of a unique XRF calibration application based on certified reference materials (CRMs) for iron ores and iron ores exploration materials. The universal sample preparation fusion method for iron ores and exploration samples developed during the first phase of this project was used to select and evaluate a set of CRMs. Selected throughout the world from well-recognized sources, the chosen set of CRMs allows a wide coverage for all the elements of interest of the iron ore industry, excluding tin oxide. This fusion method allows a matrix match for materials from different origins. A critical evaluation of precision and accuracy has been performed against the ISO standard method. Reference materials not included in the calibration (control samples) was also investigated for accuracy evaluation. Furthermore, comparisons will be made between the data collected from this fusion method implemented in combination with a Bruker S4 Explorer WDXRF Spectrometer, and the analytical requirements of ISO. All deviations from the prevailing standard method parameters (calibration, standards, flux, Fluxer, etc.) will also be pointed out and discussed.

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Ulshina, D. V., D. A. Kovalev, D. G. Ponomarenko, D. V. Rusanova, T. V. Berdnikova, A. Yu Evchenko, O. V. Bobrysheva i in. "Mass spectrometry analysis of protein blood extracts of animals with experimental brucellos". Journal of microbiology epidemiology immunobiology, nr 4 (2.09.2019): 11–18. http://dx.doi.org/10.36233/0372-9311-2019-4-11-18.

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Aim. The aim of the present research was to study the possibility of direct detection of the causative agent of brucellosis in a biomaterial under experimental conditions via the MALDI-TOF MS method using Mass-Up program resources and a set of packages for open-source statistical software R. Materials and methods. We used laboratory mice infected with the causative agents of Brucellosis (strains B. melitensis 548, B. abortus 544, B. suis 1330) as models. Protein profiling was performed on a MALDI-TOF Microflex «Bruker Daltonics» mass spectrometer. Results. The bioinformatic-statistical approach used for analyzing MALDI-TOF mass spectra allows to carry out a direct detection of Brucella in the biomaterial; besides, it is possible to determinate their species via the identification of a group of biomarkers. Conclusion. It was experimentally confirmed that the protein profiles of the blood extracts of infected animals contain 11 markers, including 6 genus specific for Brucella spp., which can be associated with Brucella infection.

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Mishalov, Volodymyr, Tamara Khokholieva, Oleksandr Petroshak, Oksana Hurina, Yaroslava Chykhman, Oleksandra Hrynchyshyna i Oleksandr Mykhailenko. "XRF analysis as a tool for identification of research at the present level gunshot injuries". Forensic-medical examination, nr 1 (29.05.2017): 45–51. http://dx.doi.org/10.24061/2707-8728.1.2017.10.

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Optical Spectroscopic techniques are widely used in practice, despite the high sensitivity and wide range studied chemical elements, have the drawback such as sample preparation, which is possible only if the destruction of the object of research. Non- destructive method of investigating the elemental composition of layers of metals and other GSR is micro-XRF, but investigated the possibilities of modern equipment is not enough. Objective. The study was to identify the distribution of chemical elements in damages simulators clothes at experimental shots from firearms through. Methods. The objects of study were damaged clothing (patches of skin, which made jacket). Was used micro XRF spectrometer «M4 TORNADO» manufactured by Bruker (Germany). Results. Technical features and software spectrometer «M4 TORNADO» provides new opportunities for laboratory diagnosis of various chemical elements in the tissues of biological and non-biological origin, including gunshot residue (GSR). The advantages of micro-XRF method are similar in topography mapping capabilities that individual elements and their combinations. In analyzing the nature of the distribution of elements on maps derived researcher has the opportunity to interpret the intensity of the character and background layers of the concentrations of elements that creates the preconditions for refusing the study of the control sample (material outside the target area of damage). Conclusion. new opportunities for laboratory diagnostics GSR by using micro- XRF.

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Brauer, C. S., T. A. Blake, A. B. Guenther, S. W. Sharpe, R. L. Sams i T. J. Johnson. "Quantitative infrared absorption cross sections of isoprene for atmospheric measurements". Atmospheric Measurement Techniques 7, nr 11 (19.11.2014): 3839–47. http://dx.doi.org/10.5194/amt-7-3839-2014.

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Abstract. Isoprene (C5H8, 2-methyl-1,3-butadiene) is a volatile organic compound (VOC) and is one of the primary contributors to annual global VOC emissions. Isoprene is produced primarily by vegetation as well as anthropogenic sources, and its OH- and O3-initiated oxidations are a major source of atmospheric oxygenated organics. Few quantitative infrared studies have been reported for isoprene, limiting the ability to quantify isoprene emissions via remote or in situ infrared detection. We thus report absorption cross sections and integrated band intensities for isoprene in the 600–6500 cm−1 region. The pressure-broadened (1 atmosphere N2) spectra were recorded at 278, 298, and 323 K in a 19.94 cm path-length cell at 0.112 cm−1 resolution, using a Bruker IFS 66v/S Fourier transform infrared (FTIR) spectrometer. Composite spectra are derived from a minimum of seven isoprene sample pressures, each at one of three temperatures, and the number densities are normalized to 296 K and 1 atm.

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Harrison, J. J. "New and improved infrared absorption cross sections for dichlorodifluoromethane (CFC-12)". Atmospheric Measurement Techniques 8, nr 8 (12.08.2015): 3197–207. http://dx.doi.org/10.5194/amt-8-3197-2015.

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Abstract. Despite its widespread commercial use throughout the twentieth century, primarily in the refrigeration industry, dichlorodifluoromethane (CFC-12) is now known to have the undesirable effect of depleting stratospheric ozone. As this long-lived molecule slowly degrades in the atmosphere, monitoring its vertical concentration profile using infrared sounders on satellite platforms crucially requires accurate laboratory spectroscopic data. This work describes new high-resolution infrared absorption cross sections of dichlorodifluoromethane over the spectral range 800–1270 cm−1, determined from spectra recorded using a high-resolution Fourier transform spectrometer (Bruker IFS 125HR) and a 26 cm pathlength cell. Spectra of dichlorodifluoromethane/dry synthetic air mixtures were recorded at resolutions between 0.01 and 0.03 cm−1 (calculated as 0.9/MOPD; MOPD = maximum optical path difference) over a range of temperatures and pressures (7.5–761 Torr and 190–294 K) appropriate for atmospheric conditions. This new cross-section dataset improves upon the one currently available in the HITRAN and GEISA databases.

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Majder-Łopatka, Małgorzata, Wioletta Rogula-Kozłowska i Wiktor Wąsik. "The application of stand-off infrared detection to identify air pollutants". E3S Web of Conferences 44 (2018): 00104. http://dx.doi.org/10.1051/e3sconf/20184400104.

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Fourier-transform infrared spectroscopy (FT-IR) enables the passive detection and identification of chemical agent clouds from distances. It can be used for the monitoring of large spaces and protection of industrial installations outside buildings. The aim of the study was show the possibilities and limitations of passive FT-IR. In studies done by the Faculty of Fire Safety Engineering at the Main School of Fire Service were used spectrometer RAPID (Remote Air Pollution Infrared Detector), Bruker Daltonics Company. Hazardous substances such as acetone, methanol, ammonia was identified on-line from several observation points at 25 m, 50 m and 75 m. The tests were carried out at various meteorological conditions. The results indicate that remote infrared detection allows detecting hazardous chemical agents in the atmosphere from a distance. Nevertheless, meteorological and terrain conditions have a big impact on the measurement results. During measurements, the detector indicated the presence of other substances. Moreover, it was found that under cloudy and windy weather, remote detection is not possible.

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Антоненко, А. О., Е. В. Чарная, M. K. Lee, L. J. Chang, J. Haase, С. В. Наумов, А. Н. Доможирова i В. В. Марченков. "ЯМР-исследование полуметалла Вейля WTe-=SUB=-2-=/SUB=- ниже температуры топологического перехода". Физика твердого тела 61, nr 11 (2019): 2010. http://dx.doi.org/10.21883/ftt.2019.11.48400.546.

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We carried out 125Te NMR studies of a WTe2 topological Weyl semimetal at temperatures of 41 and 293 K. Measurements were performed using a pulse Bruker Avance 500 NMR spectrometer. 125Te NMR spectra were obtained for the WTe2 single crystal at the orientation of the crystalline c axis parallel and perpendicular to the quantized field. We ascribed the complex spectra to four non-equivalent tellurium sites in the WTe2 crystalline structure. The recovery of the longitudinal magnetization was studied after the pulse saturation of particular lines in the spectra. We observed the single-exponential relaxation. The frequency shifts and widths of the spectral lines differed insignificantly at two temperatures while the spin-lattice relaxation times at 41 K were by a factor of approximately 30 greater than the relevant times at room temperature. Strong temperature dependence of relaxation was suggested to be due to the contribution of Weyl quasi-particles below the topological phase transition.

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