Software enables real-time info on samples - Waters

By Joseph James Whitworth

- Last updated on GMT

©Waters. Direct analysis MS data are imported into LiveID. A total ion chromatogram from 10 collections (upper) and an example MS spectrum (lower) combined from area in orange
©Waters. Direct analysis MS data are imported into LiveID. A total ion chromatogram from 10 collections (upper) and an example MS spectrum (lower) combined from area in orange

Related tags Mass spectrometry

Waters Corporation has introduced software for direct-from-sample food analysis.

LiveID Software is for use with Waters’ quadrupole time-of-flight (QTof) mass spectrometers running MassLynx.

The software allows labs with a Waters Xevo G2-XS QTof or SYNAPT G2-Si​ Mass Spectrometer with an iKnife Sampling device, Rapid Evaporative Ionization Mass Spectrometry (REIMS) ion source and MassLynx Mass Spectrometry Software to detect food fraud and confirm sample authenticity.

It enables real-time classification of samples using direct-analysis mass spectrometry (MS). Direct analysis MS measures a range of compounds providing a molecular profile of chemical components within a sample.

Role of iKnife, REIMS, MassLynx and LiveID

Waters said mass spectrometry with LiveID Software produces results in seconds and with iKnife sampling and REIMS, no sample pretreatment or separation is typically necessary.

Ken Rosnack, principal business development manager, food and environmental markets at Waters Corporation, said the LiveID Software is available globally.

“You need the iKnife sampling device to cut into the sample, the REIMS source to generate the ions, the quadrupole time-of-flight mass spectrometer to detect the ions, MassLynx software to acquire the data and LiveID to process the data files,” ​he told FoodQualityNews.


“Information on food samples separated in time and space from where it is needed most isn’t efficient and hurts productivity. We’ve designed LiveID Software to make the process of getting real-time information about samples as intuitive, as quick and as easy as possible,”​ said Ronan O’Malley, senior director of informatics products at Waters Corporation.

After MS data is imported, Principal Component Analysis (PCA) and Linear Discriminant Analysis (LDA) build a statistical model of samples under examination. 

It’s the MS and REIMS source that generates the data that LiveID can then analyse, said Rosnack.

“LiveID compares an unknown test sample to the library of authentic standards and predicts whether the test sample is the same or not. Once you have the library, the testing is very quick indeed - almost instantaneous compared to all the competitor methods that take days and weeks to analyse.”

Industry-relevant examples

LiveID software analyzes samples of fish, meat or plant materials by ionizing the lipids and fatty acids and creating a set of spectra or a molecular fingerprint and comparing it to a library of chemical ids built from authentic standards.

“Once a library is built, sample identifications are made in seconds without sample preparation as opposed to DNA or PCR analyses. The unique fingerprints are based on lipids, fatty acids or any small molecule that the REIMS ion source can ionize,” ​said Rosnack.

“For example, LiveID software has helped distinguish free-range chicken from chicken raised in cages, farmed fish from wild fish, or Belgium butter from ordinary butter.

“LiveID software can rapidly screen foods for fraud to protect producers under the EU's Protected Designation of Origin (PDO) laws, help producers obtain a premium price for their authentic products, and eliminate the unfair competition and misleading of consumers by non-genuine products, which may be of an inferior quality.”

Validated models and REIMS potential

Authentic verified samples are used to create and validate a statistical model. Validated models can then be used with test samples to generate live classifications. The output is a yes/no answer.

Rosnack said the first thing is teach the system.  

“By that we mean analyzing multiple samples of the same species. These are your reference samples from which you build a model that is as statistically relevant as it can be from a scientific perspective,” ​he said. 

“Samples are otherwise analyzed one at a time. Results are obtained so quickly there is no benefit to parallel or multiplex processing.”

Professor Chris Elliott, director – Institute for Global Food Security, Queens University Belfast, said there is interest in seeing if REIMS could be a used in determination of product quality.

“I am currently in discussions with the UK pork industry and Australian beef and lamb industry about the potential of the technology to be used to improve product quality and also as a potential at-line tool to monitor quality," ​he said.

“I think to get a pilot study undertaken with one of these industry sectors could be very important to the future of the REIMS programme at Waters.”

When the hand-held iKnife sampling device comes in contact with a sample of animal or plant tissue or processed foodstuffs such as butter, it creates smoke containing compound-specific molecules which are directed to the REIMS source where molecules are ionized and then passed on to be detected by the mass spectrometer.

The LiveID software creates a molecular profile or chemical fingerprint of the sample, compares it to a user-generated database of reference fingerprints and then classifies the sample as belonging to one of a number of types or groupings.

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