ResourceSpectroscopy
Fully Automated Structure Verification of Organic Compounds by Combining High Resolution Accurate MS with NMR Data Analysis
26 Aug 2015Verification of structures during the drug development process needs to be rapid yet often involves MS/NMR experts. In this application note, a new approach is described which automates structure verification for synthetic chemists. Verification results, for the user, are visualized with a red/yellow/green classification which greatly reduces the number of cases an expert has to become involved.
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Mass SpectrometryMass spectrometry (MS) is a powerful analytical technique used to identify and quantify molecules based on the mass-to-charge ratio of gas-phase ions. It provides detailed information about the structure, composition, and properties of compounds and is widely used across fields such as environmental monitoring, materials science, drug discovery and development, food and beverage testing, and wider chemical research. Key MS techniques include tandem mass spectrometry (MS/MS), liquid chromatography–mass spectrometry (LS-MS) and inductively coupled plasma (ICP-MS). Choosing from these wide range of techniques and technologies can be a daunting task, so keep up to date with scientific applications, performance expectations, and customer reviews here all in one place. Visit our product directory to receive quotes direct from the manufacturer.
NMR and EPR SpectroscopyNuclear magnetic resonance (NMR) spectroscopy is used to resolve the local chemical environment of atomic nuclei with spin, revealing information on molecular structure, dynamic processes and chemical reactions of organic molecules, from proteins to synthetics. Electron paramagnetic resonance (EPR) also known as electron spin resonance (ESR) spectroscopy is used to detect and quantify paramagnetic species in a sample, including free radicals as transition metal ions. By immersing the sample in a strong magnetic field, both NMR and EPR spectrometers probe the sample with either radio waves or microwaves respectively. A range of benchtop, solid-state and time domain NMR spectrometers & EPR spectrometers are available, as well as NMR tubes, NMR solvents, software, coils, and magnets. Find the best NMR & EPR equipment in our peer-reviewed product directory: compare products, check customer reviews and receive pricing direct from manufacturers.Data AnalysisThe analysis of data is the process of transforming, modeling and evaluating data to discover useful information from experimental results. Organic CompoundsOrganic compounds are carbon-based molecules that form the building blocks of life. These include hydrocarbons, lipids, proteins, and nucleic acids. Understanding organic compounds is crucial in chemistry, biochemistry, and pharmacology. Explore organic compound analysis tools in our peer-reviewed product directory; compare products, check reviews, and get pricing directly from manufacturers.Drug DevelopmentDrug development refers to the process of bringing a new drug to market.