PITTCON

Chemists seek a single simple software environment for handling sample data from various analytical instruments to confirm or verify their sample contents and by relating the observed data features to anticipated compounds. New ACD/Spectrus Processor all-in-one software has been designed for quick and easy offline review and processing of 1D and 2D NMR, LC/UV/MS, GC, UV, IR, and various other data with molecular structures in one interface. Software developments, hardware innovations and pharmaceutical industry pressures popularized walkup LC/UV/MS and NMR system implementation for synthetic chemists, but effective data processing and information management is a growing concern. Currently, it is typical to manually process NMR data although it still takes time and knowledge to properly transform, phase, peak pick, integrate and determine multiplets and their coupling constants for an entire proton spectrum while, conversely, LC/UV/MS results are typically provided in the form of preprocessed reports but no user interaction with the data. Neither of these extremes is ideal and, along with the vital use of structure information, handling other spectroscopic types of analytical data is also desirable. Innovative use of color coding, structures and key processing and analysis algorithms that make structure confirmation easy to use for non-experts and casual users will be shown. These include, NMR structure verification featuring chemical shift predictions and for LC/MS data multiple processing operations when users create or manipulate chemical structures, molecular formulae or masses. When assigning structures to chromatographic peaks, retention time and peak areas from each trace are automatically tabulated. Color indicates correspondence of functional groups to IR bands. Spectra of various types, including NMR, mass, IR or UV, can be searched against custom or commercial spectral libraries. Results can be reported as pdf, for ELNs, patents and publications.