dispatches from RAFA 2015, Prague
HRMS redesign will ‘deliver what routine testing customers need’ - SCIEX
The first model, the X500R, was designed for routine food, environmental and forensic testing labs based on customer input.
It is made to keep pace with a lab’s growth and can evolve as needs change and is scalable to meet varying workflows.
Lauryn Bailey, global marketing manager at SCIEX, told FoodQualityNews that it took what it knew to be limitations in the high resolution market and redesigned the machine based on customer feedback.
“It is going to deliver what the routine testing customers need, the simplicity, the design, very robust, can handle complex matrixes, sensitivity to meet regulations and software to process the complex data and all of that is combined into this system.“
The X500R QTOF is for routine testing labs detecting low levels of compounds in complex samples or profiling the composition of samples full of unknowns.
Adoption of HRMS for routine testing
High resolution MS technology is not widely adopted by routine testing labs due to the lack of robustness and software ill adapted to users’ needs, making operation challenging and delivering complex and often unreliable results, said the firm.
It added the system overcomes these inadequacies with workflows that are easy for routine labs, so they can adopt high resolution MS to collect results without making performance trade-offs.
The proprietary N-optic design provides balanced performance across parameters including sensitivity, mass accuracy, linear dynamic range, MS/MS acquisition and resolution.
Bailey said the sensitivity is the level it can detect of different compounds but the resolution gives more specificity, which is why routine testing labs are moving to high resolution systems.
“So the resolution gives you much more accuracy on how well you can detect a specific mass of a specific compound and to how many decimal places you have accuracy in detecting that,” she said.
“The more accurate you are there the more you can remove matrix interferences, so if you have a mass at a single decimal place AMU (atomic mass unit) accuracy you might have matrix interferences that have very similar masses and then it inundates your signal and that can affect your sensitivity as well.
“Everything works in partnership and in balance, so you can have the highest resolution in the world but you also need the sensitivity. The resolution is what really helps to bring that extra selectivity to remove the matrix interferences and can help improve sensitivity but it also helps improve the confidence in results.”
When asked about the matrix interferences labs are faced with, Bailey said food is complex.
“You think about sugars and carbohydrates and fats and starches and all these other things that are all in there so when you are looking for 1 or 10 ppb (parts per billion) of a compound inside a food sample that has huge high quantities of all these over regular or benign components that’s where the matrix creates a problem," she said.
“The majority of the matrix compounds are in the same kind of organic chemistry realm as the contaminants that we are looking for and so that’s why they can create some problems and are there at such high levels compared to the unknowns we are looking for.”
Redesigned software
The X-Series is driven by new SCIEX OS redesigned operating software with one user interface to acquire data, process and review results, and reports.
Data acquisition capabilities have been extended to include SWATH Acquisition, MRMHR acquisition, information dependent high resolution MS acquisition (IDA), and high speed MS/MS scanning.
Bailey said the biggest thing with the software was simplifying it down.
“It is good to have a lot of power and a lot of capabilities but if it is not usable then there is no point in having all of that. So what we did is we simplified it down and designed it based on what the customer said they needed to do,” she said.
“So most of our customers said we need to do targeted quantitation, so we put targeted quantitation in there, a lot of customers said we want to do screening to complement our targeted quantitation and we want to use library searching as confirmation for our targeted quantitation so we set up the design so that you can see all of those data on a single screen and you can filter.
“When you do high resolution mass spectrometry, or any kind of food contaminant testing, you are looking at potentially hundreds of samples and hundreds of chemical compounds so you can only imagine how many peaks you would have to go through and in any given food sample you might have to detect five unknown compounds but you are searching through hundreds and hundreds.
“So an easy way to filter through those data and pull to the top what are the key unknowns that are actually present. A lot of this is simplifying it down and improving the throughput as data processing for these customers are the biggest bottlenecks.”
Move to HRMS for future
Bailey said untargeted profiling was one of the things identified from customers when asked why they were moving to high resolution MS.
“One of the things we identified from our customers when we asked them why they were migrating to high resolution was they still wanted to do their targeted stuff but to have that extra specificity that they get from the resolution,” she said.
“The real reason why they are buying these systems are for the capabilities of the future which are these unknown screening things, future method development and more advanced workflows to be ready for what is to come.
“The software also has the unknown screening capability so we have libraries, customers can compare their peaks that are detected to our libraries.
“If no library hit is identified it will suggest potential molecular formulas based on the mass that was detected and then you can click and go right into ChemSpider and it will tell you all the compounds that could match that molecular formula and it will show you the theoretical MS/MS spectra and it will fit your acquired MS/MS spectra on that.
“So there are a lot of unknown interrogation tools that are built right in and it’s easy to click through and it does a lot of the work automatically.”
ChemSpider is a database of chemicals owned by the Royal Society of Chemistry which has CAS numbers, trade names and formulas.
Bailey said simplicity of the technology has become more important.
“When you see a routine food testing lab, there is not necessarily a lot of research, it’s more running the same test every day. There’s not often PhD level chemists doing that work…so the simplicity is very important as these people perhaps are not experts and they need to learn the systems quickly and be able to run them,” she said.
“We are seeing a lot of people doing more food testing because it is being demanded of them and traditionally, in the mass spectrometry world, we create a mass spec and sell it to every type of customer and our food customers in the past have had to make the system work for them and adopt them and sometimes it’s not the right system and they’ve had to do a lot of extra work and needed that expertise.
“So it was important to simplify it down so we could accommodate users who are not as experienced and make it more accessible for these labs.”
RAFA is where you see the trends and future developments, said Bailey.
“I think one of the interesting things is food fraud and authenticity, it has been a big topic here and I think we are going to continue to see a lot of additional scientific developments as far as making sure food is authentic.
“There is a nice mix of having the regulatory bodies engaged here and quality assurance from food manufacturers and so everyone is engaged looking at where the trends and challenges are so it brings the food community together to talk about the relevant issues.”
