Automated test of consistency: Are a given structure and a spectrum mutually consistent?
Description IRCheck	Description Analytical processes with a large number of samples can get a significant boost of performance by an automated test of consistency. The major challenge of modern molecule spectroscopy is not to solve sophisticated structure elucidation problems but rather to answer the simple question: 'Is this molecule structure consistent with that spectrum?' We aim at integrating such modules into instrument software and data processing tools. Thus the overall performance of current and future screening techniques can be significantly increased. In parallel, the same category of products will be provided for the quality control of large spectroscopic in-house databases. There is an increasing number of applications trying to dig out the enormous value of such data collections. However, that approach can only be successful if the underlying data meet particular quality criteria especially when it comes to wrong assignments between molecules and measured spectra. Upstream's spectroscopic database quality control meets the need for a software which is capable to scan a large database and reliably detect erroneous records.
	IRCheck IRCheck is a program which checks the consistency between structures and IR spectra. It is also able to build automatically new models from a given database. The prediction of the correlation between a molecule and a spectrum is based either on one or more similar structures or on an identical structure from the model. Download a free demo of IRCheck.

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