AutoLogis is designed to help automate the process of assigning peaks in spectra from complex organic matter samples, or other similar samples that contain homologous series or regular mass differences between peaks.
AutoLogis can also be used to help sequence proteins, ab initio, by help to highlight peaks that are separated by amino acid residue masses.
In many spectra, a large proportion of the peaks can be assigned by inference: you can infer the formula of an unknown peak based on the mass difference or defect between that peak and a peak that is already assigned. This is the process behind the well known Kendrick mass analysis method.
The Kendrick method is commonly undertaken using the CH2 mass defect. AutoLogis will search for any common defect in your data, that is comprised of C, H, O, N or S. Alternatively you can add known links of your own. It connects all the peaks in the spectrum to all other peaks where the mass difference is assigned – this is called the connections net.
Then you must assign at least one peak in the spectrum – preassigned peaks like this are known as seeds. Using the connections net, AutoLogis can then infer the formulae of all peaks connected to these seeds. And, to all peaks connected to the newly inferred peaks – and so on.
AutoLogis also makes it easy to edit the assigned list (deleting suspicious assignments) and to recalibrate your data, based on the assignments.
Commercial licenses and support are available for Autophaser through Spectroswiss.
For collaborators who wish to partner in development of new features, other options are available. Please contact us for more information and to discuss your needs and ideas.
We are happy to provide examples of AutoVectis and Autophaser capability on trial data you send us for testing. We can also supply trial versions of all tools on a test license.