Observing small, long-range homonuclear coupling pathways in COSY or GCOSY spectra generally requires the time-consuming acquisition of spectra with large numbers of increments of the evolution period, t1. Covariance processing of spectra acquired with modest numbers of t1 increments, however, allows the observation of long-range coupling correlations with considerable instrument time savings. In this work results obtained from covariance processed GCOSY spectra are fully analyzed and compared to normally processed GCOSY and 80 ms zTOCSY spectra. RCOSY-type correlations are observed when remote protons both exhibit correlations to the same coupling partner. Artifact correlations are observed when protons couple to different protons that overlap or partially overlap.
Small, long-range homonuclear coupling pathways in COSY or GCOSY spectra by the acquisition of spectra with large numbers of increments of the evolution period, t1, than would normally be used. Alternatively, covariance processing of COSY-type spectra acquired with modest numbers of t1 increments, however, allows the observation of multi-stage correlations. In this work results obtained from covariance processed GCOSY spectra are fully analyzed and compared to normally processed COSY and 80 ms TOCSY spectra. Multi-stage or “RCOSY-type” correlations are observed when remote protons both exhibit correlations to the same coupling partner e.g. A→B and B→C gives rise to an A→C correlation. Artifact correlations are observed when protons couple to other protons that overlap or partially overlap.
GHSQC-TOCSY experiments allow sorting of proton-proton connectivity information as a function of 13C chemical shift. GHSQC-TOCSY is a relatively insensitive 2D NMR experiment. Given two coherence transfer experiments, A→B and A→C, it is possible to indirectly determine B↔C. Unsymmetrical indirect covariance processing of a 1H-13C GHSQC and a GCOSY spectrum affords a GHSQC-COSY spectrum, with information content that is analogous to a GHSQC-TOCSY experiment. However GHSQC-TOCSY is of significantly lower sensitivity and requires considerably longer to acquire than either of the component experiments. Investigators needing access to GHSQC-TOCSY type data can, in principal, access it from more readily acquired 2D NMR data. Strychnine is used as a model compound to illustrate this capability.
Nuclear Magnetic Resonance (NMR) Analysis of D - (+) - Glucose: A Guide to Sp...IOSR Journals
NMR spectroscopy has a wide range of applications including exchange phenomena, the
identification and structural studies of complex biomolecules. 1D 1H-NMR without water suppression, 1D
Carbon, 1D 13C-DEPT135, 2D Cosy, 2D HSQC, 2D TOCSY, 2D HMQC, and 2D HMBC techniques were used
to completely elucidate the structure of glucose with spectral induced at 400MHz.. The spectral were analysed
using spinworks 3. The results obtained from the spectral data were systematically combined to elucidate the
structure of the D-glucose. Full characterisation of D-glucose was achieved by assigning 1H and 13C signals,
starting from the known to unknown signals.
DFT vibrationally averaged isotopic dipole moments of propane, propyne and wa...Antônio Arapiraca
Post Born–Oppenheimer isotopic effects and zero-point vibrational averages were previously inbodied in calculations of the dipole moments of isotopic species of some apolar molecules within the HF-SCF approximation (Arapiraca, 2011) [27]. Many other molecules, however, demand the inclusion of electronic correlation for this goal. Here, DFT calculations are reported for the isotopic effects on dipole moments of molecules with increasing permanent dipole moments, namely propane ( 0.1 debye), propyne (0.7 debye) and water (1.9 debye). The results account well for the experimental values and isotopic trends of the dipole moments of these molecules. 2014 Elsevier
Welcome to International Journal of Engineering Research and Development (IJERD)IJERD Editor
call for paper 2012, hard copy of journal, research paper publishing, where to publish research paper,
journal publishing, how to publish research paper, Call For research paper, international journal, publishing a paper, IJERD, journal of science and technology, how to get a research paper published, publishing a paper, publishing of journal, publishing of research paper, reserach and review articles, IJERD Journal, How to publish your research paper, publish research paper, open access engineering journal, Engineering journal, Mathemetics journal, Physics journal, Chemistry journal, Computer Engineering, Computer Science journal, how to submit your paper, peer reviw journal, indexed journal, reserach and review articles, engineering journal, www.ijerd.com, research journals
This paper will focus on Cooperative learning in science education.
Curcumin extract is subjected to 1H NMR, 13C NMR, and 2D -HSQC FT-NMR analysis for structure
the 2D NMR specra may be obtained that indicate coupling between hydrogens and carbons to which they are attached. In this case it is called heteronuclear correlation spectroscopy (HECTOR, HSQC, or C-H HECTOR).
Small, long-range homonuclear coupling pathways in COSY or GCOSY spectra by the acquisition of spectra with large numbers of increments of the evolution period, t1, than would normally be used. Alternatively, covariance processing of COSY-type spectra acquired with modest numbers of t1 increments, however, allows the observation of multi-stage correlations. In this work results obtained from covariance processed GCOSY spectra are fully analyzed and compared to normally processed COSY and 80 ms TOCSY spectra. Multi-stage or “RCOSY-type” correlations are observed when remote protons both exhibit correlations to the same coupling partner e.g. A→B and B→C gives rise to an A→C correlation. Artifact correlations are observed when protons couple to other protons that overlap or partially overlap.
GHSQC-TOCSY experiments allow sorting of proton-proton connectivity information as a function of 13C chemical shift. GHSQC-TOCSY is a relatively insensitive 2D NMR experiment. Given two coherence transfer experiments, A→B and A→C, it is possible to indirectly determine B↔C. Unsymmetrical indirect covariance processing of a 1H-13C GHSQC and a GCOSY spectrum affords a GHSQC-COSY spectrum, with information content that is analogous to a GHSQC-TOCSY experiment. However GHSQC-TOCSY is of significantly lower sensitivity and requires considerably longer to acquire than either of the component experiments. Investigators needing access to GHSQC-TOCSY type data can, in principal, access it from more readily acquired 2D NMR data. Strychnine is used as a model compound to illustrate this capability.
Nuclear Magnetic Resonance (NMR) Analysis of D - (+) - Glucose: A Guide to Sp...IOSR Journals
NMR spectroscopy has a wide range of applications including exchange phenomena, the
identification and structural studies of complex biomolecules. 1D 1H-NMR without water suppression, 1D
Carbon, 1D 13C-DEPT135, 2D Cosy, 2D HSQC, 2D TOCSY, 2D HMQC, and 2D HMBC techniques were used
to completely elucidate the structure of glucose with spectral induced at 400MHz.. The spectral were analysed
using spinworks 3. The results obtained from the spectral data were systematically combined to elucidate the
structure of the D-glucose. Full characterisation of D-glucose was achieved by assigning 1H and 13C signals,
starting from the known to unknown signals.
DFT vibrationally averaged isotopic dipole moments of propane, propyne and wa...Antônio Arapiraca
Post Born–Oppenheimer isotopic effects and zero-point vibrational averages were previously inbodied in calculations of the dipole moments of isotopic species of some apolar molecules within the HF-SCF approximation (Arapiraca, 2011) [27]. Many other molecules, however, demand the inclusion of electronic correlation for this goal. Here, DFT calculations are reported for the isotopic effects on dipole moments of molecules with increasing permanent dipole moments, namely propane ( 0.1 debye), propyne (0.7 debye) and water (1.9 debye). The results account well for the experimental values and isotopic trends of the dipole moments of these molecules. 2014 Elsevier
Welcome to International Journal of Engineering Research and Development (IJERD)IJERD Editor
call for paper 2012, hard copy of journal, research paper publishing, where to publish research paper,
journal publishing, how to publish research paper, Call For research paper, international journal, publishing a paper, IJERD, journal of science and technology, how to get a research paper published, publishing a paper, publishing of journal, publishing of research paper, reserach and review articles, IJERD Journal, How to publish your research paper, publish research paper, open access engineering journal, Engineering journal, Mathemetics journal, Physics journal, Chemistry journal, Computer Engineering, Computer Science journal, how to submit your paper, peer reviw journal, indexed journal, reserach and review articles, engineering journal, www.ijerd.com, research journals
This paper will focus on Cooperative learning in science education.
Curcumin extract is subjected to 1H NMR, 13C NMR, and 2D -HSQC FT-NMR analysis for structure
the 2D NMR specra may be obtained that indicate coupling between hydrogens and carbons to which they are attached. In this case it is called heteronuclear correlation spectroscopy (HECTOR, HSQC, or C-H HECTOR).
A fast and accurate computational approach to protein ionization: combining t...BIOVIA
We report a fast and accurate computational method to calculate the pH dependent electrostatic effects in protein molecules. The method combines the Generalized Born approximation with an iterative mobile clustering approach to predict the equilibria of proton binding to multiple titratable sites in a macromolecule. The computational protocol also includes a novel algorithm to construct and refine the coordinates of all hydrogen atoms at a given pH. The tests on a set of 24 proteins demonstrate a high accuracy of the predicted pKa values with an average r.m.s. error close to 0.5 pK units. The comparisons to the available neutron-diffraction data also show a high accuracy of the predicted hydrogen positions. The use of the GBIM (Generalized Born with Implicit Membrane) approach makes the method applicable not only to water soluble proteins but also to proteins embedded in membrane. The method is implemented as a computational protocol in the Accelrys Discovery Studio software. We will demonstrate the function of this protocol based on a study of the activation mechanism of Beta 2-adrenergic receptor. The protonation states of the receptor and ligands and the binding energy of agonists and inverse agonists are calculated as a function of pH and at different stages of molecular dynamics trajectories.
Cooperative learning in science education is addressed in this article. How students use a very relevant topic of anti-cancer agents, and the novel technique of (Heteronuclear single Quantum Correllation Spectroscopy )2D -HSQC FT-NMR to organize spectra data is shown. Here, undergraduates become familiar with making plots of 1H FT-NMR and 13C FT-NMR , learning FT-NMR data processing (spinworks) and also use Chemdraw NMR to present data take with a Varian 600 MHz FT-NMR spectrometer.
The reliable determination of stereocenters contained within chemical structures usually requires utilization of NMR data, chemical derivatization, molecular modeling, quantum-mechanical (QM) calculations and, if available, X-ray analysis. In this article, we show that the number of stereoisomers which need to be thoroughly verified, can be significantly reduced by the application of NMR chemical shift calculation to the full stereoisomer set of possibilities using a fragmental approach based on HOSE codes. The applicability of this suggested method is illustrated using experimental data published for a series of complex chemical structures.
Совместная статья с проф. Коттоном про статистическое разупорядочение фрагментов в кластерных соединениях (первое соединение с разупорядочением и по катиону и по аниону)
tecnologia internet rete 2.0 1.0 web didattica scuola insegnanti studenti on line comunità virtuali interesse intenti pratica auto apprendimento livemocha second life e-twinning spring day for europe futurenergia european schoolnet xplora safety
A fast and accurate computational approach to protein ionization: combining t...BIOVIA
We report a fast and accurate computational method to calculate the pH dependent electrostatic effects in protein molecules. The method combines the Generalized Born approximation with an iterative mobile clustering approach to predict the equilibria of proton binding to multiple titratable sites in a macromolecule. The computational protocol also includes a novel algorithm to construct and refine the coordinates of all hydrogen atoms at a given pH. The tests on a set of 24 proteins demonstrate a high accuracy of the predicted pKa values with an average r.m.s. error close to 0.5 pK units. The comparisons to the available neutron-diffraction data also show a high accuracy of the predicted hydrogen positions. The use of the GBIM (Generalized Born with Implicit Membrane) approach makes the method applicable not only to water soluble proteins but also to proteins embedded in membrane. The method is implemented as a computational protocol in the Accelrys Discovery Studio software. We will demonstrate the function of this protocol based on a study of the activation mechanism of Beta 2-adrenergic receptor. The protonation states of the receptor and ligands and the binding energy of agonists and inverse agonists are calculated as a function of pH and at different stages of molecular dynamics trajectories.
Cooperative learning in science education is addressed in this article. How students use a very relevant topic of anti-cancer agents, and the novel technique of (Heteronuclear single Quantum Correllation Spectroscopy )2D -HSQC FT-NMR to organize spectra data is shown. Here, undergraduates become familiar with making plots of 1H FT-NMR and 13C FT-NMR , learning FT-NMR data processing (spinworks) and also use Chemdraw NMR to present data take with a Varian 600 MHz FT-NMR spectrometer.
The reliable determination of stereocenters contained within chemical structures usually requires utilization of NMR data, chemical derivatization, molecular modeling, quantum-mechanical (QM) calculations and, if available, X-ray analysis. In this article, we show that the number of stereoisomers which need to be thoroughly verified, can be significantly reduced by the application of NMR chemical shift calculation to the full stereoisomer set of possibilities using a fragmental approach based on HOSE codes. The applicability of this suggested method is illustrated using experimental data published for a series of complex chemical structures.
Совместная статья с проф. Коттоном про статистическое разупорядочение фрагментов в кластерных соединениях (первое соединение с разупорядочением и по катиону и по аниону)
tecnologia internet rete 2.0 1.0 web didattica scuola insegnanti studenti on line comunità virtuali interesse intenti pratica auto apprendimento livemocha second life e-twinning spring day for europe futurenergia european schoolnet xplora safety
Tytuł: Psychologia osiągnięć
Autor: Sebastian Schabowski
Przeczytaj 40 listów, które odmienią Twoje życie!
Publikacja ta jest zbiorem 40 najlepszych biuletynów sukcesu, które autor - Sebastian Schabowski - wysłał (w czasie dłuższym niż rok) do tysięcy subskrybentów zapisanych w serwisie Osiagacz.info. Zbiór ten zawiera potężną dawkę wiedzy na temat samodoskonalenia, niezależności finansowej, sukcesu, szczęścia i innych ważnych rzeczy.
Jeśli nie dane Ci było spędzić kilku ostatnich lat na studiowaniu sekretów amerykańskich mówców motywacyjnych, to znajdziesz tu wiele idei, które będą dla Ciebie zupełnie nowe i przełomowe. Przeczytaj, przemyśl i zastosuj w swoim życiu, a jego jakość podniesie się bardziej, niż się spodziewasz.
Otrzymaj ebooka zupełnie za darmo!
Aby otrzymać ebooka, wystarczy złożyć zamówienie. Realizacja zamówienia nastąpi natychmiast, ponieważ publikacja jest darmowa. Jeśli się zdecydujesz, to już za chwilę będziesz mógł/mogła w pełni korzystać ze wskazówek zawartych w ebooku.
A comprehensive TOEFL iBT partnership program for Educational Institutions, TOEFL Teachers, Web Site Owners who wish to deliver realistic and best quality TOEFL Practice tests to their clients and visitors.
Fuerza 2011
Conferencia:
Educación: La Modernización de la Pesqueria Peruana
Vision estrategica del Ing. Alberto Fujimori
Expositor:
Ing. Jaime Sobero Taira
Local: Paseo Colón N. 422
First M87 Event Horizon Telescope Results. IX. Detection of Near-horizon Circ...Sérgio Sacani
Event Horizon Telescope (EHT) observations have revealed a bright ring of emission around the supermassive
black hole at the center of the M87 galaxy. EHT images in linear polarization have further identified a coherent
spiral pattern around the black hole, produced from ordered magnetic fields threading the emitting plasma. Here we
present the first analysis of circular polarization using EHT data, acquired in 2017, which can potentially provide
additional insights into the magnetic fields and plasma composition near the black hole. Interferometric closure
quantities provide convincing evidence for the presence of circularly polarized emission on event-horizon scales.
We produce images of the circular polarization using both traditional and newly developed methods. All methods
find a moderate level of resolved circular polarization across the image (〈|v|〉 < 3.7%), consistent with the low
image-integrated circular polarization fraction measured by the Atacama Large Millimeter/submillimeter Array
(|vint| < 1%). Despite this broad agreement, the methods show substantial variation in the morphology of the
circularly polarized emission, indicating that our conclusions are strongly dependent on the imaging assumptions
because of the limited baseline coverage, uncertain telescope gain calibration, and weakly polarized signal. We
include this upper limit in an updated comparison to general relativistic magnetohydrodynamic simulation models.
This analysis reinforces the previously reported preference for magnetically arrested accretion flow models. We
find that most simulations naturally produce a low level of circular polarization consistent with our upper limit and
that Faraday conversion is likely the dominant production mechanism for circular polarization at 230 GHz
in M87*
.
49 First Measurement of the Σ Beam Asymmetry in η' Photoproduction off the Pr...Cristian Randieri PhD
First Measurement of the Σ Beam Asymmetry in η' Photoproduction off the Proton near Threshold - July 2014
di P. Levi Sandri, G. Mandaglio, O. Bartalini, V. Bellini, J. P. Bocquet, M. Capogni, F. Curciarello, A. D’Angelo, V. De Leo, J. P. Didelez, R. Di Salvo, A. Fantini, D. Franco, C. Gaulard, G. Gervino, F. Ghio, G. Giardina, B. Girolami, A. Giusa, A. Lapik, A. Lleres, F. Mammoliti, M. Manganaro, D. Moricciani, A. Mushkarenkov, V. Nedorezov, C. Randieri, D. Rebreyend, N. Rudnev, G. Russo, C. Schaerf, M. L. Sperduto, M. C. Sutera, A. Turinge, V. Vegna and I. Zonta (2014)
Abstract
The Σ beam asymmetry in η' photoproduction off the proton was measured at the GRAAL polarized photon beam with incoming photon energies of 1.461 and 1.480 GeV. For both energies the asymmetry as a function of the meson emission angle shows a clear structure, more pronounced at the lowest one, with a change of sign around 90°. The results are compared to the existing theories that fail to account for the data.
Unsymmetrical indirect covariance processing methods allow the derivation of hyphenated 2D NMR data from the component 2D spectra, potentially circumventing the acquisition of the much lower sensitivity hyphenated 2D NMR experimental data. Calculation of HSQC-COSY and HSQC-NOESY spectra from GHSQC, COSY, and NOESY spectra, respectively, has been reported . The use of unsymmetrical indirect covariance processing has also been applied to the combination of 1H-13C GHSQC and 1H-15N long-range correlation data (GHMBC, IMPEACH, or CIGAR-HMBC). The application of unsymmetrical indirect covariance processing to spectra of vinblastine is now reported, specifically the algorithmic extraction of 13C-15N correlations via the unsymmetrical indirect covariance processing of the combination of 1H-13C GHSQC and long-range 1H-15N GHMBC to produce the equivalent of a 13C-15N HSQC-HMBC correlation spectrum. The elimination of artifact responses with Aromatic Solvent-Induced Shifts (ASIS) is shown in addition to a method of forecasting potential artifact responses through the indirect covariance processing of the GHSQC spectrum used in the unsymmetrical indirect covariance processing.
Dielectrics in a time-dependent electric field: density-polarization functi...Claudio Attaccalite
In presence of a time-dependent macroscopic electric field the electron dynamics of dielectrics cannot be described by the time-dependent density only. We present a real-time formalism that has the density and the macroscopic polarization P as key quantities. We show that a simple local function of P already captures long-range correlation in linear and non-linear optical response functions.
Outage performance of underlay cognitive radio networks over mix fading envir...IJECEIAES
In this paper, the underlay cognitive radio network over mix fading environment is presented and investigated. A cooperative cognitive system with a secondary source node S, a secondary destination node D, secondary relay node Relay, and a primary node P are considered. In this model system, we consider the mix fading environment in two scenarios as Rayleigh/ Nakagami-m and Nakagami-m/Rayleigh Fading channels. For system performance analysis, the closed-form expression of the system outage probability (OP) and the integral-formed expression of the ergodic capacity (EC) are derived in connection with the system's primary parameters. Finally, we proposed the Monte Carlo simulation for convincing the correctness of the system performance.
41 Limits on Light-Speed Anisotropies from Compton Scattering of High-Energy ...Cristian Randieri PhD
Limits on Light-Speed Anisotropies from Compton Scattering of High-Energy Electrons -The American Physical Society, Physical Review Letters, June 2010, Vol. 104, N. 24, pp. 241601-1-241601-5, ISSN: 0031-9007, doi: 10.1103/PhysRevLett.104.241601
di J. P. Bocquet, D. Moricciani, V. Bellini, M. Beretta, L. Casano, A. D'Angelo, R. Di Salvo, A. Fantini, D. Franco, G. Gervino, F. Ghio, G. Giardina, B. Girolami, A. Giusa, V. G. Gurzadyan, A. Kashin, S. Knyazyan, A. Lapik, R. Lehnert, P. Levi Sandri, A. Lleres, F. Mammoliti, G. Mandaglio, M. Manganaro, A. Margarian, S. Mehrabyan, R. Messi, V. Nedorezov, C. Perrin, C. Randieri, D. Rebreyend, N. Rudnev, G. Russo, C. Schaerf, M. L. Sperduto, M. C. Sutera, A. Turinge, V. Vegna (2010)
Abstract
The possibility of anisotropies in the speed of light relative to the limiting speed of electrons is considered. The absence of sidereal variations in the energy of Compton-edge photons at the ESRF's GRAAL facility constrains such anisotropies representing the first non-threshold collision-kinematics study of Lorentz violation. When interpreted within the minimal Standard-Model Extension, this result yields the two-sided limit of 1.6 x 10^{-14} at 95% confidence level on a combination of the parity-violating photon and electron coefficients kappa_{o+} and c. This new constraint provides an improvement over previous bounds by one order of magnitude.
We demonstrate the application of unsymmetrical indirect covariance processing methods to the mathematical combination of the 1H-13C GHSQC and long-range 1H-15N GHMBC spectra of vinblastine.
Several groups of authors have reported studies in the areas of indirect and unsymmetrical indirect covariance NMR processing methods. Efforts have recently focused on the use of unsymmetrical indirect covariance processing methods to combine various discrete two-dimensional NMR spectra to afford the equivalent of the much less sensitive hyphenated 2D NMR experiments, for example icv-HSQC-COSY and icv-HSQC–NOESY. Alternatively, unsymmetrical indirect covariance processing methods can be used to combine multiple heteronuclear 2D spectra to afford icv-13C-15N HSQC-HMBC correlation spectra. We now report the use of responses contained in indirect covariance processed HSQC spectra as a means for the identification of artifacts in both indirect covariance and unsymmetrical indirect covariance processed 2D NMR spectra.
Asymptotic features of Hessian Matrix in Receding Horizon Model Predictive Co...TELKOMNIKA JOURNAL
In this paper, Receding Horizon Model Predictive Control (RH-MPC) having a quadratic objective
function is studied through the Singular Value Decomposition (SVD) and Singular Vectors of its Hessian
Matrix. Contrary to the previous work, non-equal and medium sized control and prediction horizons are
considered and it is shown that the Singular Values converge to the open loop magnitude response of the
system and singular vectors contain the phase information. Earlier results focused on classical formulation
of Generalized Predictive Control (GPC), whereas, current work proves the applicability to modern
formulation. Although, method can easily be extended to MIMO systems, only SISO system examples
are presented.
Similar to Obtaining RCOSY-type Correlations via Covariance Processing of GCOSY Spectra (20)
Neuro-symbolic is not enough, we need neuro-*semantic*Frank van Harmelen
Neuro-symbolic (NeSy) AI is on the rise. However, simply machine learning on just any symbolic structure is not sufficient to really harvest the gains of NeSy. These will only be gained when the symbolic structures have an actual semantics. I give an operational definition of semantics as “predictable inference”.
All of this illustrated with link prediction over knowledge graphs, but the argument is general.
The Art of the Pitch: WordPress Relationships and SalesLaura Byrne
Clients don’t know what they don’t know. What web solutions are right for them? How does WordPress come into the picture? How do you make sure you understand scope and timeline? What do you do if sometime changes?
All these questions and more will be explored as we talk about matching clients’ needs with what your agency offers without pulling teeth or pulling your hair out. Practical tips, and strategies for successful relationship building that leads to closing the deal.
Encryption in Microsoft 365 - ExpertsLive Netherlands 2024Albert Hoitingh
In this session I delve into the encryption technology used in Microsoft 365 and Microsoft Purview. Including the concepts of Customer Key and Double Key Encryption.
Securing your Kubernetes cluster_ a step-by-step guide to success !KatiaHIMEUR1
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However, this ease of use means that the subject of security in Kubernetes is often left for later, or even neglected. This exposes companies to significant risks.
In this talk, I'll show you step-by-step how to secure your Kubernetes cluster for greater peace of mind and reliability.
Essentials of Automations: Optimizing FME Workflows with ParametersSafe Software
Are you looking to streamline your workflows and boost your projects’ efficiency? Do you find yourself searching for ways to add flexibility and control over your FME workflows? If so, you’re in the right place.
Join us for an insightful dive into the world of FME parameters, a critical element in optimizing workflow efficiency. This webinar marks the beginning of our three-part “Essentials of Automation” series. This first webinar is designed to equip you with the knowledge and skills to utilize parameters effectively: enhancing the flexibility, maintainability, and user control of your FME projects.
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Don’t miss this opportunity to elevate your FME expertise and drive your projects to new heights of efficiency.
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Watch this recorded webinar about real-time monitoring of application performance. See how to integrate Apache JMeter, the open-source leader in performance testing, with InfluxDB, the open-source time-series database, and Grafana, the open-source analytics and visualization application.
In this webinar, we will review the benefits of leveraging InfluxDB and Grafana when executing load tests and demonstrate how these tools are used to visualize performance metrics.
Length: 30 minutes
Session Overview
-------------------------------------------
During this webinar, we will cover the following topics while demonstrating the integrations of JMeter, InfluxDB and Grafana:
- What out-of-the-box solutions are available for real-time monitoring JMeter tests?
- What are the benefits of integrating InfluxDB and Grafana into the load testing stack?
- Which features are provided by Grafana?
- Demonstration of InfluxDB and Grafana using a practice web application
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The publishing industry has been selling digital audiobooks and ebooks for over a decade and has found its groove. What’s changed? What has stayed the same? Where do we go from here? Join a group of leading sales peers from across the industry for a conversation about the lessons learned since the popularization of digital books, best practices, digital book supply chain management, and more.
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Presented by BookNet Canada on May 28, 2024, with support from the Department of Canadian Heritage.
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Kubernetes & AI - Beauty and the Beast !?! @KCD Istanbul 2024
Obtaining RCOSY-type Correlations via Covariance Processing of GCOSY Spectra
1. Obtaining RCOSY-type Correlations via Covariance Processing of GCOSY Spectra
Gary E. Martin* and Bruce D. Hilton
Rapid Structure Characterization Laboratory
Pharmaceutical Sciences
Schering-Plough Research Institute
Summit, New Jersey 07901
Kirill A. Blinov
Advanced Chemistry Development
Moscow Department
Moscow 117513
Russian Federation
and
Antony J. Williams
ChemZoo, Inc.
Wake Forest, NC 27587
2. Abstract
Observing small, long-range homonuclear coupling pathways in COSY or GCOSY
spectra generally requires the time-consuming acquisition of spectra with large numbers
of increments of the evolution period, t1. Covariance processing of spectra acquired with
modest numbers of t 1 increments, however, allows the observation of long-range
coupling correlations with considerable instrument time savings. In this work results
obtained from covariance processed GCOSY spectra are fully analyzed and compared to
normally processed GCOSY and 80 ms zTOCSY spectra. RCOSY-type correlations are
observed when remote protons both exhibit correlations to the same coupling partner.
Artifact correlations are observed when protons couple to different protons that overlap
or partially overlap.
2
3. Sir:
We have recently reported the use of unsymmetrical indirect covariance NMR
processing methods to provide convenient access to hyphenated 2D NMR correlation
data1-3 and access to experimentally inaccessible 13C-15N heteronuclear shift correlation
plots.4-7 It is important to recall, however, that covariance NMR processing methods can
also be advantageously applied to individual 2D NMR spectra.8,9 Brüschweiler and co-
workers have demonstrated the acquisition of 2D NMR spectra with minimal datasets 10
as well as the use of covariance processing methods with TOCSY spectra to extract
individual component spectra from a mixture. 11,12 We now report the application of
covariance NMR processing methods to access RCOSY-type long-range correlations in
GCOSY spectra acquired with modest numbers of increments of the evolution period, t1.
Generally, the observation of small, long-range homonuclear couplings in GCOSY
spectra requires the acquisition of spectra with large numbers of increments of the
evolution period and this can be time-consuming. Covariance processing of COSY or
GCOSY spectra with more modest numbers of increments of the evolution period, t 1, can
however provide spectra with resolution in both dimensions defined by the resolution
achieved in the directly acquired F2 frequency domain.13 As a consequence of the
improved F1 resolution achievable through covariance processing, weaker long-range
homonuclear correlation responses that are normally only observed with high digital
resolution in the F1 frequency domain can be observed. In those cases where remote
protons are both coupled to a common partner, RCOSY-type correlations are observed
linking the remote protons as a beneficial “artifact” of the covariance processing method.
3
4. When protons are coupled to different resonances with overlapping proton multiplets,
undesired artifact responses can also be observed.
Covariance processing of a 2D FT NMR spectrum represented by the real N1 x N2
matrix, F, affords a symmetric matrix, C:
C = (FT ∙ F)1/2 1
where the superscript T refers to the transposed matrix and the square root denotes the
matrix square root. It should also be noted that the resolution in both dimensions is
determined by the resolution of matrix F in the F2 dimension8,13 Thus, subjecting the
GCOSY spectrum of strychnine (1) shown in Figure 1A (1K points in F2 after the first
FT; 128 increments of t 1 linear predicted to 256 points and then zero-filled to 1K points
prior to the second FT processing step) to covariance processing affords the result shown
in Figure 1B. Even by casual comparison of the two contour plots it is obvious that there
is improved resolution in the F1 frequency domain as well as a significant difference in
the information content after covariance processing relative to the starting,
conventionally processed COSY spectrum. The threshold levels of both plots are
identical.
There are numerous responses defined by black or red boxes in Figure 1B. These
responses are two types of artifacts from the covariance processing to which the data
were subjected. The analysis of the responses in the covariance processed data warrants
comment. Superimposition of the GCOSY and the covariance processed spectrum allows
facile determination of which are new responses based on the absence of overlap in the
4
5. two spectra. Once a given response has been identified as new in the covariance
processed data, slices can be extracted from the conventional GCOSY spectra at the 1H
shifts of the two resonances involved. For example, the covariance processed spectrum
has a prominent response at the chemical shift of H12 (4.26 ppm) when the vertical slice
at the 1H shift of H15a (2.36 ppm) is examined. The 600 MHz 1H reference spectrum is
shown in Figure 2A. The extracted vertical slices from the conventionally processed
GCOSY spectrum at the 1H chemical shifts of H15a and H12 are shown as traces B and
C, respectively, in Figure 2. The slice from the covariance processed GCOSY spectrum
at the 1H shift of H15a is shown in trace D. RCOSY responses are denoted with black
boxed assignments; artifact responses are denoted by red boxed assignments. Note that
both resonances have a common coupling partner in H14 (black hatched box) in traces B
and C. The common coupling partner in this case gives rise to the response at the H12
chemical shift affording an RCOSY-type of cross peak in the covariance processed
spectrum shown in Figure 1B (black boxed response) and trace 2D. All of the black
boxed responses shown in Figure 1B correspond to RCOSY type responses that arise
when the two protons in question have a common coupling partner in the conventional
GCOSY spectrum.
In contrast, other types of response overlap during covariance processing are non-
beneficial giving rise to the artifact responses that are boxed in red. As an example, the
H13 resonance (1.27 ppm) exhibits a cross peak at the 1H chemical shift of the H18b
resonance (2.86 ppm). Once again extracting vertical slices from the conventionally
processed GCOSY spectrum affords the traces shown in panels B and C, respectively, in
Figure 3. In this case, there is an overlap of the H18a and H11a resonances in the two
5
6. traces. This overlap leads to the artifact correlation observed at the 1H chemical shift of
H18b in the vertical slice corresponding to H13 shown in trace D. In similar fashion, the
other responses shown in Figure 1B have been identified as artifact responses.
Figure 4 shows extracted slices for the H13 resonances from the conventional and
covariance processed GCOSY spectra shown in traces 4A and 4B, respectively. The
corresponding segment of the 600 MHz high resolution reference spectrum of strychnine
(trace 4C) and the corresponding trace from a zTOCSY spectrum acquired with an 80 ms
mixing time (trace 4D). All of the correlations observed in the conventionally processed
GCOSY spectrum are observed following covariance processing as well as several
RCOSY-type correlations that are not observed in the conventionally processed spectrum
as well as several undesired artifact responses. Correlations observed in the covariance
processed data compare favorably with the correlations observed in the slices taken from
the zTOCSY spectrum acquired with an 80 ms mixing time except for the fact that most
of the correlation responses in the trace from the covariance processed data are observed
with higher intensity than the corresponding responses in the trace from the zTOCSY
spectrum.
18
N
17 H 20
16
15
H
8 14
N 13 22
H H
12 23
O 11 O
H
6
7. 1
Covariance processing of COSY or GCOSY spectra can be used to advantage to
access RCOSY-type and weak long-range correlations as illustrated for strychnine (1) in
this report. Data can be acquired with modest digitization in the second frequency
domain, e.g. 128 increments for the spectrum shown in Figure 1A for which the data
were acquired in ~30 min.14 Covariance processing affords a data matrix in which the
resolution in the second frequency domain, F1, is defined by the resolution in F2 of the
starting data matrix. To acquire a spectrum with comparable digital resolution in F 1
would require 1024 increments of the evolution period that would require ~6 h of
spectrometer. The data shown in the 80 msec zTOCSY traces used to validate the results
obtained from the covariance processing were acquired with 512 increments of the
evolution time in 3 h 6 min.
REFERENCES
1. Blinov, K. A.; Larin, N. I.; Williams, A. J.; Mills, K. A.; Martin, G. E. J.
Heterocycl. Chem. 2006; 43: 163.
2. Martin, G. E.; Hilton, B. D.; Irish, P. A.; Blinov, K. A.; Williams, A. J. J. Nat.
Prod. 2007; 70: 1393.
3. Blinov, K. A.; Williams, A. J.; Hilton, B. D.; Irish, P. A.; Martin, G. E. Magn.
Reson. Chem., 2007; 45: 544.
7
8. 4. Martin, G. E.; Hilton, B. D.; Irish, P. A.; Blinov, K. A.; Williams, A. J. Magn.
Reson. Chem., 2007; 45: 624.
5. Martin, G. E.; Hilton, B. D.; Blinov, K. A.; Williams, A. J. Magn. Reson. Chem.
2007; 45: 883.
6. Martin, G. E.; Hilton, B. D.; Irish, P. A.; Blinov, K. A.; Williams, A. J. J.
Heterocycl. Chem. 2007; 44: 1219.
7. Martin, G. E.; Hilton, B. D.; Blinov, K. A.; Williams, A. J. J. Nat. Prod. 2007; 70:
1966.
8. Brüschweiler, R.; Zhang, F. J. Chem. Phys. 2004; 120: 5253.
9. Schoefberger, W; Smrečki, V.; Vikić-Topić, D;Müller, N. Magn. Reson. Chem.
2007; 45:583.
10. Chen, Y.; Zhang, W.; Bermel, W.; Brüscheiler, R. J. Am. Chem. Soc. 2006; 128:
15564.
11. Zhang, F.; Brüscheiler, R. Chem. Phys. Chem. 2004; 5: 794.
12. Zhang, F.; Dossey, A. T.; Zachariah, C.; Edison, A. S.; Bruschweiler, R. Anal.
Chem. 2007; 79: 7748.
13. Trbovic, N.; Smirnov, S.; Zhang, F.; Brüschweiler, R. J. Magn. Reson. 2004; 171:
277.
14. All NMR data shown were recorded using a sample of 2 mg of strychnine
dissolved in ~200 µL CDCl3 (Cambridge Isotope Laboratories) in a 3 mm NMR
tube (Wilmad). Data were acquired using a Varian three channel NMR
spectrometer operating at a 1H observation frequency of 599.75 MHz and
equipped with a 5 mm cold probe operating at an rf coil temperature of 20 K. The
8
9. sample temperature was regulated at 26o C. GCOSY data for the spectrum shown
in Figure 1A were acquired as 128 x 2K points with 16 transients/t 1 increment in
30 min to insure a completely flat noise floor in the 2D spectrum. The data were
processed by linear prediction to 256 points and zero-filling to 1K points prior to
the second Fourier transform. The 80 ms zTOCSY data used for comparison
purposes were acquired as 512 x 2K points with 16 transients/t 1 increment in 3 h 6
min. The zTOCSY data were processed by linear prediction in the second
frequency domain to 1024 points prior to Fourier transformation.
9
10. A
1.5
2.0
2.5
F1 Chemic al Shift (ppm)
3.0
3.5
4.0
4.5
5.0
5.5
5.5 5.0 4.5 4.0 3.5 3.0 2.5 2.0 1.5 1.0
F2 Chemical Shif t (ppm)
Figure 1A.
10
11. B
1.5
2.0
2.5
F1 Chemical Shift (ppm)
3.0
3.5
4.0
4.5
RCOSY 5.0
Peak overlap artifact
5.5
5.5 5.0 4.5 4.0 3.5 3.0 2.5 2.0 1.5 1.0
F2 Chemical Shif t (ppm)
Figure 1B.
11
12. Figure 1. A.) GCOSY spectrum of a 2 mg sample of strychnine dissolved in ~200 µL
CDCl3 recorded as 128 x 2K points in approximately 30 min.14 The data were
linear predicted to 256 points and zero-filled to 1K points in F1 prior to the
second Fourier transform. B.) Result obtained from covariance processing of
the GCOSY spectrum shown in Figure 1A. Even a cursory comparison of the
two spectra reveals that there are considerably more responses contained in
the covariance processed spectrum. Analysis of the covariance processed
spectrum reveals numerous RCOSY-type responses (black boxed responses)
as well as a similar number of undesired artifact responses (red boxed
responses). Responses with no labeling correspond to responses that would
normally appear in the GCOSY spectrum.
12
13. A
4.0 3.5 3.0 2.5 2.0 1.5 1.0
Chemical Shif t (ppm)
B H15b
H16 H14
H15a
4.0 3.5 3.0 2.5 2.0 1.5 1.0
Chemical Shif t (ppm)
C
H14
H11b
H12
H13
4.0 3.5 3.0 2.5 2.0 1.5 1.0
Chemical Shif t (ppm)
H12
D
H14, H11a
H11b
H15a
H16 H17 H13
H20a
4.0 3.5 3.0 2.5 2.0 1.5 1.0
Chemical Shif t (ppm)
Figure 2.
13
14. Figure 2. A.) 1H reference spectrum of strychnine recorded at 600 MHz. B.) Vertical
slice taken through the GCOSY spectrum shown in Figure 1A at the 1H shift
of the H15a resonance. C.) Vertical slice taken through the GCOSY
spectrum shown in Figure 1A at the 1H shift of H12. As will be noted from
the black hatched boxed region, both the H15a and H12 resonances have H14
as a common coupling partner. This commonality in their coupling pathways
gives rise to the RCOSY-type response between H15a and H12 that is
observed in the H15a vertical slice from the covariance processed spectrum
shown in Figure 1B. D.) Vertical slice at the 1H shift of H15a in the
covariance processed spectrum shown in Figure 1B. The artifact response is
labeled in red and boxed; The RCOSY-type response is black boxed; normal
COSY responses are labeled in black.
14
15. A
4.0 3.5 3.0 2.5 2.0 1.5 1.0
Chemical Shif t (ppm)
H18a H11a
B H17
H18b
4.0 3.5 3.0 2.5 2.0 1.5 1.0
Chemical Shif t (ppm)
H8
C
H13
H12
4.0 3.5 3.0 2.5 2.0 1.5 1.0
Chemical Shif t (ppm)
H13
H16
H8
D
H12 H11a
H18b
H15a H17a/b
H11b
4.0 3.5 3.0 2.5 2.0 1.5 1.0
Chemical Shif t (ppm)
Figure 3.
15
16. Figure 3. A.) 1H reference spectrum of strychnine recorded at 600 MHz. B.) Vertical
slice taken through the GCOSY spectrum shown in Figure 1A at the 1H shift
of the H18b resonance. C.) Vertical slice taken through the GCOSY
spectrum shown in Figure 1A at the 1H shift of H13. As will be noted from
the red hatched boxed region, the H18b resonance has a correlation to H18a
and H13 shows a correlation to the H11a resonance. The responses to H18a
and H11a are partially overlapped, which gives rise to the artifact response to
H18b at the 1H chemical shift of H13 in the covariance processed spectrum
shown in Figure 1B. D.) Vertical slice at the 1H shift of H13 in the
covariance processed spectrum shown in Figure 1B. Artifact responses are
labeled in red and boxed; RCOSY-type responses are black boxed; normal
COSY responses are labeled in black.
16
17. 8
A
14
13
12
5.5 5.0 4.5 4.0 3.5 3.0 2.5 2.0 1.5 1.0
Chemical Shif t (ppm)
B 8
13
12 14
5.5 5.0 4.5 4.0 3.5 3.0 2.5 2.0 1.5 1.0
Chemical Shif t (ppm)
C
14 11a
13
11b
8
15a 17a/b
12 16 20a 18b
22
5.5 5.0 4.5 4.0 3.5 3.0 2.5 2.0 1.5 1.0
Chemical Shif t (ppm)
D
13
8
11a
12 14
11b 15b
15a
5.5 5.0 4.5 4.0 3.5 3.0 2.5 2.0 1.5 1.0
Chemical Shif t (ppm)
11a 20b
16 8 14
23a 23b 17a/b
11b
E 18b
20a 15b
13
22 15a
12
18a
5.5 5.0 4.5 4.0 3.5 3.0 2.5 2.0 1.5 1.0
Chemical Shif t (ppm)
Figure 4.
17
18. Figure 4. A.) Slice taken at the 1H shift of the H13 resonance from the conventionally
processed GCOSY spectrum of strychnine (1) shown in Figure 1A. Slice take
at the 1H shift of the H13 resonance of a GCOSY spectrum (not shown)
acquired with 1024 increments of the evolution time, t 1. C.) Slice taken at the
1
H shift of the H13 resonance from the covariance processed GCOSY
spectrum shown in Figure 1B. D.) Slice taken at the 1H shift of the H13
resonance of a zTOCSY spectrum (not shown) of strychnine (1) acquired with
an 80 ms mixing time. E.) Segment of the high resolution 600 MHz reference
spectrum of strychnine shown for comparison.
18