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informatics in food and drink


the result itself is worthless.’ When a sample is received, it may or may not be barcoded, but the information relating to it will typically be entered into the LIMS, which will assign a reference number to that sample. Tat reference number and all associated test requests will be generated on a sample work list by the LIMS. At this point, it becomes a manual process as the operator prints the list, retrieves the sample and carries out the required tests. ‘Although many checks and balances are


The analyst completes food testing steps in an electronic worksheet while NuGenesis 8 assists the analyst with SOP workflow, documentation, and interfacing to other systems such as LIMS and ERP


screening, how do we look for much larger numbers of the things we expect, and how do we screen for substances that we would never imagine could be present? Answering these is an incredible informatics challenge.’ One option is the use of multivariate


analysis of time-of-flight mass spectrometry (ToF)-generated data. Models are built so that known food samples can be used as a reference. Informatics soſtware process the data generated from that reference and identify whether there is a significant difference in the pattern of the analytes in the sample being tested. Ultimately, if the incoming sample looks different, the next challenge is to identify what makes it different. ‘Tat’s the Holy Grail and where the industry is trying to get to – easy mechanisms for screening incoming ingredients against ones we know to be good,’ said Young. ‘We can then identify material that differs and, at that point, reject the sample or do further analysis on it. If we’d had the ability to do that back in 2007, perhaps melamine might have been identified much earlier.’ Waters’ solutions focus specifically on the


detection of chemicals. As many disinfectant by-products tend to be halogenated – i.e. contain a chlorine or bromine – the company has built tools into its Unifi soſtware that enable users to identify any substance that may be halogenated. Measurements can be made on a time-of-flight mass spectrometer and users can process those short run times for hundreds, or even thousands, of chemicals. Tis is oſten referred to as non-targeted screening. According to Young, the biggest challenge facing scientists who are doing this


www.scientific-computing.com l @scwmagazine


type of screening is managing the data. Te main issue is how to process the significant amount of data that an instrument generates around a complex food matrix. ‘Te entire food industry is struggling with this at the moment,’ said Young.


Data, data, everywhere Effective data management is fundamental in providing traceability throughout the laboratory. Young pointed out: ‘If you can’t be assured that the result you’ve generated is linked directly back to the incoming sample,


Across the pond


Adulteration is not confined to Europe. Bill Gordon, VP of business development at KineMatik, comments on US requirements


The industry requirements have changed significantly in recent years. For example, US product recalls have increased in number, complexity, and severity – leading governments to substantially update regulations around food safety. The recent Food Safety Modernization Act (FSMA) introduces significant new rules for prevention, inspection and compliance, imported food safety, recall response requirements, and collaboration within food safety agencies. To consistently comply with these regulations, food and drink companies must enhance their ability to coordinate food testing and safety-related information across the supply chain, and retrieve


that information on demand when preventative or responsive action is required, or when the Food and Drug Administration (FDA) requests access. In the past, it has simply taken too long to


address safety and recall issues and trace food contaminants, and the FDA is serious about change. Beyond the FSMA itself, the FDA is conducting two extensive studies designed to see what methods can most quickly trace a variety of foods back to a common source of contamination. It’s clear that fast access to accurate information will be a critical part of such processes once they are practically applied in the industry. This means that companies must develop both accountability and auditability throughout their own processes. They must not only manage information and records efficiently; they must also ensure there’s a clear electronic information trail linking all relevant information, allowing it to be recalled, correlated, and distributed in near-real time.


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in place, this step is largely outside computer control as it’s being done on paper,’ said Young. ‘Te sample is processed, taken to the instrument, the test is scheduled, the result generated, calculations are performed and ultimately, once everything has been checked by a supervisor, the results are manually entered into the LIMS.’ He added that, as manual processes leave room for transcription errors to creep in, people are striving to complete the circle so that the LIMS can be connected directly to the instruments, eliminating the need for human intervention. Bill Gordon, VP of business development at


KineMatik, agreed that to meet the challenges of operational complexity and regulatory compliance it is becoming critical to adopt a substantially enhanced level of information integration across systems, functions, and the extended supply chain – moving from research and development through sourcing, manufacturing, storage and distribution, and consumer interaction. ‘No matter what type of food and drink-related business you run – from farming to a successful multinational


Waters


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