En masspektromer, speciellt en TOF kan generera data upp mot 200Hz vilket ger en väldig möngd data att analysera. Om man dessutom komplicerar det hela med att ta luftprover som koncentreras och sedan separeras på två olika GC-kolonner med efterföljande Tof/MS så kan det behövas "dataögon" för att observera skillnaderna mellan två prover. I postern nedan så har vi använt kemometri med programmet ChromeCompare+. På måndag 25/1 kommer jag att vara tillgänglig för frågor via Zoom och NSMS.
Abstract from Chemalys
Uncovering hidden compositional changes in breath profiles using untargeted chemometric workflows
Jan Nordin1, Laura McGregor2, David Bowman3, Anthony Buchanan1 and Bob Green2
1Chemalys, Dalarö, Sweden
2SepSolve Analytical, 4 Swan Court, Hampton, Peterborough, UK
3SepSolve Analytical, 826 King Street, Waterloo, Ontario, Canada
Volatile organic compounds (VOCs) emitted in breath have great potential for use in non-invasive disease diagnosis. This is largely due to the discovery of so-called ‘biomarkers’, which provide indicators of normal or abnormal states.
In large scale clinical trials, hundreds of samples may be collected across multiple sites (e.g. clinics or hospitals) over the course of many weeks. During this biomarker discovery phase, an incorrect identification can compromise the validity of an entire trial, meaning that both robust analytical techniques and confident data mining are required.
Thermal desorption (TD) coupled with GC–MS is known as the ‘gold standard’ for breath analysis, due to its ability to capture a complete breath profile with high sensitivity. Here, we combine TD with advanced separation and detection by GC×GC–TOF MS to gain greater insight into sample composition.
However, data acquisition is just the beginning – the information-rich chromatograms must then be transformed into meaningful results. Here, we demonstrate the use of a powerful data mining and chemometrics platform to automatically find the significant differences in complex datasets and to create statistical models to predict the class of future samples.
Firstly, chromatographic alignment accounts for retention time drift over the course of the study and minimises the risk of false hits. Next, feature discovery is performed on the raw data to find significant changes across sample classes. In metabolomics matrices, the diagnostic compounds are rarely of high abundance - by adopting a raw data approach, trace peaks are not overlooked. Additionally, the use of raw data enables automated workflows to be adopted, minimising laborious pre-processing steps and speeding up analytical workflows.
We will demonstrate how these innovative tools can allow automated untargeted workflows to be adopted, minimising laborious pre-processing steps and accelerating analytical workflows.
MSVision och Chemalys nya servicepartners
MSVision and Chemaly's new service partner
Nu under alla corona restriktioner är det svårt att resa men tillsammans har vi löst detta genom att personal från Chemalys finns vid instrumentet lokalt och att MSVisions experter finns tillgängliga "on line" via video och exempelvis Team Viewer.
Vi kan via MSVision ge support på Thermo, Sciex och Waters.
en även
Agilent via Kovalent.
SvenskaAnalys av komplext sammansatta prover ger en stor mängd data och det kan därför vara svårt att jämföra två prover.
I ChromeCompare+ har man använt sig av kemometri för att visualisera dessa data.
EnglishAnalysis of complex composite samples provides a large amount of data and it can therefore be difficult to compare two samples. In ChromeCompare +, chemometry has been used to visualize this data.
Den här veckan 43 är speciell för mig. Hade bokat in mig till München i April för besök på Analytica, man bytte datum till denna vecka och nu vipps så är konferensen virtuell.
Har provat att både besöka "booth" och att chatta med personer samt delta i föreläsningar och presentationer. Blandade känslor men jag saknar personliga kontakten.
In EnglishThis week is special to me. I had booked flight for myselfe to Munich already in April for a visit to Analytica, they changed the date to this week and now the conference is virtual. Now I have tried it, both visiting the "booth" and to chat with people and participate in lectures and presentations. Mixed feelings but I lack personal contact.
För alla som jobbar med analys av okända ämnenDet kombinerade Wiley/NIST biblioteket är det största bibliotek som finns när det gäller GC/MS EI spektra, som för övrigt är enda standardiserade "fingeravtrycks" databasen. Sökbar på en mängd olika sätt, vi ger er gärna vägledning.. Men inte nog med det nu inkluderar den även MS/MS och LC/MS spektra.
To all of you working with non-target analysisThe combined Wiley / NIST library is the largest library in terms of GC / MS EI spectra, which is the only standardized "fingerprint" database. Searchable in a variety of ways, we are happy to give you guidance .. But not only that now it also includes MS / MS and LC / MS spectra.
Dessutom finns MassWorks som extra hjälpMassWorks är en unik programvara som med hjälp av isotopprofilen kan ge er rätt molekylformel sammansättning även från quadrupoleinstrument.
Fungerar både för GC/MS och LC/MS.
In addition, MassWorks is available as extra helpMassWorks is a unique software that with the help of the isotope profile can give you the right molecular formula composition also from quadrupole instruments. Works for both GC / MS and LC / M
Kurser i GC/MS & LC/MS
Detta år har inte varit likt något annat med en Coronaepidemi som gjort att vi inte vågat ha kurser eller annan utbildning. Men vi har fått flera förfrågningar om kurser och därför vi håller fortfarande dörren öppet mot våra samarbetspartners i Malmö/Lund och Stockholm. Förutom det vi presenterar under kursers så planerar vi att ha en kurs i metodutveckling med allt från söka litteratur, sätta upp metod och därefter validera och utvärdera resultaten. Men vi kan mer efter ett helt liv på lab.
GC, LC, GC/MS, LC/MS och MS/MS mm.
Training in GC/MS & LC/MS
This year has not been like anything else with a Corona epidemic that has made us not dare to have courses or other education. But we have received several inquiries about courses and therefore we will still keep the door open to our partners in Malmö / Lund and Stockholm. In addition to what we present at our web site courses, we plan to have a course in method development with everything from searching for literature, setting up a method and then validating and evaluating the results. But we can do more after a lifetime in the lab.
GC, LC, GC / MS, LC / MS and MS / MS etc.
Analys av lättflyktiga ämnen i kropp, miljö eller olika material
Analysis of volatile substances in the body, environment or various materials
Air analysis (head space) usually means that you need to enrich the sample to get sufficient concentration. This can be arranged in different ways either by focusing the sample in a cooling trap, using SPME (solid phase micro extraction) or one of the variants Arrow or Hi-Sorb which can enrich the sample up to 100 times. If you combine this with a cooling trap, you get the same sensitivity in a GC / MS analysis as in the nose of a dog.
If you have different materials, you can use a "micro chamber" in combination with thermal desorption.
All this can be automated either with a CTC-Pal or Centri which is a full-fledged multidimensional instrument for handling different types of samples.
GC, LC eller MS vi hjälper er!
GC, LC or MS we help you!
Mjukvaran gör skillnaden!
Your software make the difference!
We have software for GC, LC and MS but perhaps above all ability to evaluate the results.
The same software for managing GC- or LC-data with fantastic development potential regardless of brand then Clarity will be the choice.
MassWorks can provide the same chemical composition information from a quadrupole MS as from a much more expensive instrument.
ChromeSpace can handle data in many dimensions such as GC * GC / Tandem-MS.
But last but not least MS library from NIST or Wiley.
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Sista veckan i augusi (2020) installerades första kompletta systemet med Centri kopplat till Agilent GC utrustad med en Insight modulator för GC*GC. Dessutom två FID detektorer och en Tof-MS.
Här en liten beskrivning av Centri. Kontakta oss gärna för att få en broschyr.
The accurate identification of biomarkers in biological samples – such as volatiles in breath, saliva and urine – has the potential to provide rapid, minimally-invasive disease diagnosis. However, diagnostic compounds are rarely of high abundance in these complex matrices, so a sensitive and comprehensive approach is required to discover the maximum number of compounds in a realistic run time.
By attending this webinar you will...