As a software development company focused on processing and analysis of analytical data from different instruments, the idea of ASIC/ASV is inherently attractive. It is an interesting challenge, which gives us the opportunity to show how powerful the software we develop can be and which is fraught with difficult problems which require us to push the limit of what we can do reliably and robustly, as we don´t have the safety net of the user to pick up the pieces when the algorithmis fails.
However, the fact that it is interesting is not a justification to do it, at least not in a commercial company. So, the question we really have to answer is: How useful is this application to our potential customers, and where may organizations take advantage of the software we are developing?
On thinking about this issue, there are 3 obvious applications for an ASV system which immediately come to mind: Desktop, Open Access and Batch mode.
Desktop ASIC / ASV
ASV can be used by chemists, on their desktop computers, to confirm their structure proposals or to rank alternative structural candidates, without a need for analytical expertise. The way this workflow goes would be that the chemist opens the data, processes and drives the analysis manually, proposes a structure and runs the verification. Upon the result of this verification, the chemist can decide what to do next. Used like this, ASV/ASIC can be a powerful algorithm which can deliver significant time savings to the chemist and help minimize analysis errors. This solution can be adopted by single chemists, research groups or whole departments or organizations. We could refer to this kind of set up as Desktop ASIC/ASV.
Open Access ASIC / ASV
ASV/ASIC can be deployed by an organization to ´serve up´ ready analyzed data to their chemists in an Open Access setting. The exact way in which this would work would depend significantly on the environment and data organizations in each company or institution, but in generic terms, the idea is that, as data are acquired by the instruments, the ASV system would collect these data, marry them to structures (possibly taken from ELN, LIMS or another corporate or central database system) and perform the analysis on-the-fly. In this set up, when the chemists receive their data, this has already been processed and fully analyzed, and it arrives together with a full atom to peak assignment for NMR, Chromatography and MS and an evaluation of the compatibility of the data with the structure it is supposed to belong to. The time savings here are much greater than for desktop ASV, as the chemists need no interaction to establish the validity of their structure proposals, and can immediately make informed decisions as to whether more analysis time is needed on each dataset (in cases where the ASV/ASIC has failed or is inconclusive) or whether a cursory check and move on is in order. We can refer to this deployment as Open Access ASIC/ASV.
A third deployment strategy can be to use ASV/ASIC as a central resource to validate large volumes of data at one time. In this set up, an analytical chemist, or someone else chargeD with establishing compound integrity, can run, in full batch mode, analysis of large volumes of data and generate a summary report. The summary report can then be used to make a quick, bird´s eye view decision as to where to deploy analytical resources. This kind of set up can be used to validate in-house chemistry, to identify errors in an internal compound library or to validate outsourced chemistry or compounds purchased outside. We can refer to this set up as Batch ASIC/ASV
In addition to those 3, basic applications, an ASIC/ASV system can be deployed in other contexts in an organization. We will look at these in later posts but, for example, this kind of system can be used to validate Screening Compound libraries, to check and quantify impurities in a Development setting, etc.