Structure Elucidation

Elucidation of molecular structure is necessary to identify or confirm the structural identity of a chemical compound during chemical research or product development. Unknown substances or impurities can be difficult to identify. Chemical structural elucidation of impurities is necessary to support compound regulatory submissions for a number of industrial sectors such as agrichemicals, pharmaceutical and new chemical entity registrations. Structure elucidation in drug development is the process of determining the chemical structure of a compound from the identification and characterisation of novel impurities, degradants and metabolites across raw materials, API, formulated products or biological matrices. Structure elucidation for organic compounds will often involve the use of nuclear magnetic resonance (NMR) spectroscopy. Other characterisation techniques include mass spectrometry, infrared spectroscopy and X-ray crystallography. Contract Analytical Service providers apply their expertise analysis to elucidate the structure of new chemical entities, identify impurities and conduct chemical composition characterization. Analytical service providers use mass spectrometry techniques to determine molecular weight and apply tandem MS/MS approaches to provide valuable data in the identification of an unknown molecule. During the process, Spectroscopy scientists apply techniques such as 1H and 13C Nuclear Magnetic Resonance (NMR) to explore and confirm the connectivity of the atoms in the molecule. Elemental analysis methods such as Inductive coupled plasma spectroscopy (ICP-OES) effectively help to determine the elements present in the chemical compound in question. Often the combination of information from these multiple techniques can yield a comprehensive picture of the compound structure and therefore confirm identity. Such a process requires the application of the correct methods coupled with a skilled and highly knowledgeable approach. Structural elucidation techniques include: HPLC/MS/MS, GCMS, Nuclear magnetic resonance (NMR), spectroscopy, Mass spectrometry, FTIR spectroscopy, Elemental Analysis, etc. Features of Structure Elucidation Services: Rapid Structure Profilng using LC/UV/MS to quickly survey a sample and obtain exact mass, purity, and sub-structural information on all components in a sample; Targeted component isolation using sample purification and isolation methods to assist in further detailed structure studies including ion mapping and NMR analysis; Detailed structure analysis using MS ion mapping for rapid localization of modification of parent structures and/or High Sensitivity NMR Analysis to obtain full 1D and 2D homo and hetero-nuclear NMR data for detailed structural information to answer questions such as site of attachment/modification on as little as fifty micrograms of sample.