testing and analytical labs


the raw data together with the certificates of assurance or other analysis reports. However, this can provide problems in itself.’ Analytical techniques and chosen formats will oſten vary greatly from lab to lab and as John Trigg discusses in his article on the concept and indeed need for an integrated environment (p.12), most of the systems in a lab are not necessarily designed to work together. When considering contract laboratories,


the issue becomes one of the need for both outsourcer and lab to use compatible soſtware in order to communicate effectively. Torp points out that while this can of course be agreed upon, organisations are increasingly in need of a uniform processing soſtware and database.


A matter of interpretation Once that data has been communicated between contract lab and customer, we find ourselves back to the real issue being faced – that a lot of the analytical data interpretation is being lost. ‘Companies are paying analytical labs


for the work of interpretation, but not really getting it unless they are given full interpretive files with annotation, structural confirmation and some of the expertise that is put into the work. How to capture this interpretation is one of the challenges we face with informatics of analytical outsourcing,’ comments Torp. Echoing his colleague’s thoughts,


Ryan Sasaki, NMR product marketing manager at ACD/Labs says: ‘A record of analytical “interpretation” that explains


Case study


Dr Levi Blazer, Scientist I – Molecular Screening at Cayman Chemical on the role of LIMS


Much of the experimentation we do is in a medium- to high-throughput format and on any given day we run a large number of assay plates. Genedata Screener, the informatics solution we have, is particularly useful in that in allows us to be able to rapidly analyse the quality of the data and interpret it in meaningful ways. We’re able to directly import a large number of plates into the software – essentially an entire day’s work – all at once. We can then analyse these data in a batch format, cutting out a lot of the repetitive steps that would exist if we were to analyse data ‘by hand’. Being able to get from experimental data to meaningful results rapidly and efficiently and


8 SCIENTIFIC COMPUTING WORLD


in a way that you know to be statistically valid is incredibly important. We know we can do more experimentation in a day because we don’t have to devote as much time to the tedious steps that can be commonplace in high-throughput data analysis When going through data samples, we have the tendency to question what exactly it was that we got from one of the compounds out of the 10,000 we ran the previous week. That is obviously something we won’t be able to remember, so it’s important to have an organisational system that can be accessed quickly so that we can compare those results and gain a better understanding of what we’re seeing. The organisational system that Genedata has in its data explorer allows us to pull all the experimental data together into one format. The information is then placed in easily locatable files


that we can access quickly should we decide to change the analysis parameters, for example. This allows us to be much more efficient at the bench. Most informatics packages are able to be modified with different types of analysis equations or parameters. The ability to analyse non-standard experimental data with user-defined models is incredibly important and thankfully most solutions do have this feature. I feel that this level of flexibility does allow us to venture out and explore some science that we may have previously had some trepidation about given the time it would have taken to analyse the data. That said however, we probably would have done those experiments anyway, but would have dedicated much more time and resources doing so. The main benefit of informatics is that it facilitates our work and makes things much easier on a day-to-day basis.


www.scientific-computing.com Labware visual workflow showing KPIs


PEOPLE TAKE THE TERM “LIMS” AND RESTRICT THEIR THINKING PURELY TO LABORATORY INFORMATION MANAGEMENT


the logic behind the analyst’s decision- making process is an oſten overlooked but crucial piece to this discussion. I’ve heard horror stories from customers about later stage discoveries of incorrect compounds within a project. Most oſten this gets tied back to errors in analytical interpretation


and these errors are oſten due to either a poor interpretation of analytical results, or insufficient use of available analytical experiments.’ He suggests that in cases like the


one described, a simple summary report that the compound’s identity is supported by analytical data is not enough. Initial questions that arise when a compound’s identity comes into doubt are; what analytical experiments were run in support of the initial proof of structure, and what were the key pieces of information from each experiment that led to initial proof of structure. ‘Tis type of information is almost always lost in the communication and deliverables


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