ACD/SpecManager
Attach Spectra Directly to Related Experimental Data Points
Multiple analytical techniques are often necessary for sample characterization or structure elucidation. ACD/SpecManager allows users to import, process, and store all types of analytical data, along with chemical structures and experimental parameters. Users can also link different types of related spectral data directly to a single data point or peak within a chromatogram, spectrum, or analytical curve. This allows our customers to organize related analytical curves, chromatographic, and spectral data in a clear, hierarchical system. Users can see at a glance how their experimental data relate to each other, and "drill down" into various levels of related data directly from the experimental data point, allowing faster evaluation of experimental results.
Some examples of linking spectra directly to experimental data points:
Chromatogram and related spectra (MS, MS/MS, NMR, and IR)
Thermogravimetric analysis with Fourier transform infrared spectroscopy (TG-FTIR) or TG-MS
Analytical curve with related UV/Vis spectra
Analytical spectra can be attached directly to chromatographic peaks, so that users can immediately see which spectra are available for a specific fraction of a sample. A diagram of the multi-level chromatograph and spectral hierarchy is illustrated below.
Attach infrared or mass spectra to a TGA curve for evolved gas analysis studies. See diagram below.
Attach related spectra to an individual data point within an analytical curve.
The Software Interface
The database window allows users to view related data files in a tree, so relationships between data types can be seen at a glance. This database shows the first example, a chromatogram with MS, MS/MS, IR, and NMR data attached to the peaks.
In the processing window, users can directly access a related data file through the linked documents table.
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