Structural elucidation of new organic, polymeric, and organometalic compounds can be facilitated utilizing spectroscopic techniques such as infrared (IR), nuclear magnetic resonance (NMR), and mass spectrometry (MS). Qualitative identification of functional groups, structural confirmation, and molecular weight are determined for unknowns and molecular structures are assigned. In addition for materials that are mixtures, it is usually possible to deconvolute the spectra in order to identify and quantitate the components.

In unknown identification infrared spectroscopy will typically identify the functional groups in the molecule even in the absence of known standards. The IR spectrum often indicates the chemical environment and often predicts chemical behavior. Almost all forms of isomers and crystalline forms are distinguished by IR, as are most impurities in amounts as low as 1%.

Electron impact, chemical ionization, electrospray ionization, and laser desorption ionization are routinely used in conjunction with mass spectrometry to ionize components in mixtures. These ionization techniques result in different fragmentation patterns of molecules and when used collectively, the data can be utilized to identify molecular fragments, as well as overall molecular structure.

Nuclear Magnetic Resonance spectroscopy is routinely used to determine the structural components of molecules. The technique is particularly useful for recognizing different configurations of molecules. NMR is also used to identify impurities (above 1%), quantitate trace components, determine extent of reaction, evaluate purity, and measure rates of kinetic processes.

Examples

• Structural elucidation of unknown polymers
• Identification of trace impurities
• Identification of volatiles in pharmaceutical intermediates
• Determination of isomeric forms of specialty chemicals
• Analysis of insecticide and herbicide formulations
• Determination of copolymer compositions
• Kinetic studies for small molecule reactions
• Determination of components in consumer products
• Evaluation of purity without standards