An Introduction to Bruker’s Market Leading Portfolio of ...ll1.workcast.net/10311/0279275158671341/Documents/Joe Anacleto... · • Structural Proteomics ... Fast ‘Sample-to-Report’

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An Introduction to Bruker’s Market Leading Portfolio of Food Quality and Safety Testing Solutions

Joe Anacleto

VP Market Development, Bruker


An Introduction to the Bruker Corporation

1960 Bruker was founded in 1960 with NMR products

2006 Bruker BioSciences acquires Bruker Optics

2003 Merger of Bruker Daltonics and Bruker AXS into Bruker BioSciences (BRKR)

1974 First Bruker FT-IR developed internally

1980 Bruker acquires/develops mass spec business, later called Bruker Daltonics

1997 Bruker acquires analytical X-ray business from Siemens, called Bruker AXS

2007 Bruker BioSciences (BRKR) and separate private Bruker BioSpin (NMR/MRI)

2008 Merger of Bruker BioSciences and Bruker BioSpin into Bruker Corporation

Bruker Daltonics acquires Varian product lines GC, GC-MS and ICP-MS 2010

Bruker Daltonics acquires Michrom Inc. (Advance nLC systems and Captive Spray) 2011


Bruker Scientific Divisions

Bruker AXS X-ray Analysis • Materials Identification • Materials Research • Structural Proteomics • Nanotechnology

• X-ray Diffraction • X-ray Crystallography • X-ray Fluorescence • EDS Microanalysis • Spark OES

Bruker Optics Vibrational Spectroscopy • PAT & Quality Control • Materials Identification • Materials Research • Pharma ‘Forensics’

• FT-IR • FT-NIR • Raman

Technology Platforms Major Applications

Bruker BioSpin NMR and EPR spectroscopy • NMR / TD-NMR • EPR • MRI • Analytical Services

• Analytical Chemistry • Pharmaceuticals • Life Science • Food • Metabolomics

Bruker Daltonics Mass Spectrometry based Analytical Solutions • GC, GC-SQ, GC-TQ • LC-TQ • Ion Trap

• ICP-MS • UHR-TOF, q-TOF, FTMS • MALDI-TOF • IMS • nano and UHPLC systems • Consumables and Reagents (CARE line)

• Food, Forensics, Doping control • Chemical Analysis • Industrial & Applied Analysis • Petrochemistry • Life Science Research • Clinical Research • Pharmaceutical Analysis • Homeland Security/Defense


Bruker’s Portfolio of Chromatography and Mass Spectrometry Solutions

GC/MS SQ GC GC/MS/MS TQ LC/MS/MS TQ

LC/MS Ion Trap LC/MS

TOF/QTOF MALDI TOF

TOF/TOF FTMS ICP MS


Bruker’s Portfolio of Chromatography and Mass Spectrometry Solutions – Food Testing

GC/MS SQ GC GC/MS/MS TQ LC/MS/MS TQ

LC/MS Ion Trap LC/MS

TOF/QTOF MALDI TOF

TOF/TOF FTMS ICP MS

Targeted Quantitation Solutions

Screening and Quant Solutions Microbiology and Conclusive

Unknown ID Solutions

Inorganic Contaminants


Targeted quantitative pesticide analysis in vegetable matrices using EVOQ LC-MS/MS system


Bruker EVOQ Triple Quadrupole LC-MS systems

EVOQ Elite

• High performance, ruggedness and ease-of-use • VIP Heated-ESI

• Active Exhaust

• IQ Dual Ion Funnel

• PACER Software

• Advance UHPLC with OLE option (15000 psi)

VIP-HESI Dual Inter-laced Ion Funnel

- Optimal conventional flow ionization - Lower number of re-assays due to sustained high sensitivity


Rapid Method Development

Library Based Method Creation

• Includes a comprehensive MRM compound library

• Automated MRM method setup using compound names and retention times

• Links method setup to data acquisition

Compound Based Scanning (CBS)

• Automatically computes the scan time for each MRM within the specified retention window

• No manual intervention required


CBS for 160 Pesticides MRM Transitions

Automatically computes and assigns scan times for each MRM based on average peak width and

required data points per peak


PACER Quantitative Analysis Software for Rapid Results Reporting

• Review chromatograms based on ‘Exception’

• Focus first on those integrations that do NOT meet pre-established quality rules established during method validation

• Reviews the ‘quality’ of peak integration using proprietary algorithms

• Avoids peaks being manually modified to “comply” with the quality rules

• Performs reviews starting with the peak integration itself –

• Eliminates problems associated with ‘concentration’ based flags


Multi-pesticide analysis in different vegetable matrices

• Organic vegetables spiked with 43 pesticides • Modified QuEChERs extraction protocol

Cabbage Broccoli Celery Spinach

Targeted multi-residue analysis: MRM (multiple reaction monitoring)


Low detection limits: 0.1 ppb in matrix with 10 mL injection

Thiabendazole

Thiamethoxam

Hexazinone

Thiophanate- Methyl

Fenpropimorph

Azoxystrobin

Fenothiocarb

Pyraclostrobin

Thiabendazole

Thiamethoxam

Hexazinone

Thiophanate- Methyl

Fenpropimorph

Azoxystrobin

Fenothiocarb

Pyraclostrobin

Sethoxydim Sethoxydim

Thiabendazole

Thiamethoxam

Hexazinone

Thiophanate- Methyl

Fenpropimorph

Azoxystrobin

Fenothiocarb

Pyraclostrobin

Sethoxydim

Thiabendazole

Thiamethoxam

Hexazinone

Thiophanate- Methyl

Fenpropimorph

Azoxystrobin

Fenothiocarb

Pyraclostrobin

Sethoxydim


Linearity, 0.1 – 50 ppb

Thiabendazole Thiamethoxam Hexazinone

Thiophanate-Methyl Fenpropimorph Azoxystrobin

Fenothiocarb Pyraclostrobin Sethoxydim

R2= 0.9981 R2= 0.9990 R2= 0.9975

R2= 0.9990 R2= 0.9983 R2= 0.9990

R2= 0.9965 R2= 0.9984 R2= 0.9984


Reproducibility studies, 1 ppb

n = 8 (10 mL)

Azoxystrobin 2.29% 2.16% 2.66% 1.46%

Fenothiocarb 1.99% 5.38% 2.77% 2.31%

Fenpropimorph 3.71% 2.40% 3.23% 3.56%

Hexazinone 1.74% 2.72% 0.75% 1.68%

Pyraclostrobin 3.59% 2.12% 1.55% 2.23%

Sethoxydim 4.21% 2.75% 2.68% 4.53%

Thiabendazole 6.53% 4.23% 6.01% 3.16%

Thiamethoxam 4.84% 6.53% 3.05% 2.85%

Thiophanate-Methyl 1.02% 6.48% 1.57% 3.66%


Summary: EVOQ LC-TQ Purpose Built Innovation

Sustained High-Sensitivity at reduced cost of ownership

• High-efficiency, Flat-tuning Dual Ion Funnel

Increased Throughput through Higher Robustness

• Orifice interface, Active Exhaust, Dual Ion Funnel and VIP-HESI

Fast ‘Sample-to-Report’ Time

• Library based method creation and Compound Based Scanning

• Pacer software with Exception Based Data Review


Rapid screening of pesticides in fruit and vegetable matrices using an LC-QTOF system


• A complete LC-QTOF solution from Bruker based on full-scan high resolution accurate mass data for multi-target screening, confirmation and quantitation in food and feed samples.

Atrazine

Report

Processing:

TargetAnalysis High Quality

Pesticide Database

Identification Confirmation

Sample

Pesticides food, feed, water

LC-QTOF-MS:

UHPLC + impact HD High sensitivity high resolution

accurate mass data true isotope pattern

Bruker Pesticide Screener Solution


Comprehensive Screening in a Single Analysis

BPC

hrXICs for target compounds

100.0755

373.1302

622.0290 767.2326

41. +MS, 8.83-9.05min #523-536, found: Phosmet (C 11 H 12 N 1 O 4 P 1 S 2 , 316.9945, [ [M+H]+: 318.0018])

318.0018

41. Phosmet(C₁₁H₁₂N₁O₄P₁S₂, 316.9945, err[mDa]: -0.15, mSigma: 9.1)0.00

0.25

0.50

0.75

1.00

1.25

6x10

Intens.

0

2000

4000

6000

8000

100 200 300 400 500 600 700 800 900 m/z

phosmet, experimental, full scan

theoretical

317.0917

318.0020

319.0046319.9987

321.2063

41. +MS, 8.83-9.05min #523-536, found: Phosmet (C 11 H 12 N 1 O 4 P 1 S 2 , 316.9945, [ [M+H]+: 318.0018])

318.0018

319.0046319.9991

41. Phosmet(C₁₁H₁₂N₁O₄P₁S₂, 316.9945, err[mDa]: -0.15, mSigma: 9.1)0

2000

4000

6000

8000

Intens.

0

2000

4000

6000

8000

317.0 317.5 318.0 318.5 319.0 319.5 320.0 320.5 321.0 m/z

ID by mass accuracy & isotope pattern

“hrXIC”= High-resolution extracted ion chromatogram of the mass +/- 2 mDa selectivity for detection

Orange Quechers extract, 60 compounds spiked 10 ppb


Pesticide Screener High Quality Database

• At the heart of Bruker’s Pesticide Screener is a high-quality database of over 700 target pesticides. • Not just a “list of accurate mass compounds”

• Retention times for the matched UHPLC method • In-source Fragment ions • Isotopic pattern • Adduct information • Isomer information

• MS/MS Qualifier ions for extra confirmation

Enabling fast and reliable identification of selected compounds at ppb levels in a complex sample matrix, with very low false positive rates.


Automated Data Processing – Target Analysis

• “At-a-glance” review of the residues screened and scored against the database information • Retention times, accurate mass, isotopic pattern • MS/MS qualifier ions (and their intensity ratios) for enhanced

confirmation

• Enables fast and reliable identification of residues at ppb levels, with very low false positive rates even in complex matrices

Level of confidence


Screening in Real Food Matrices Performance in real samples

cucumber strawberry leek wheat flour orange

Average Detection rate

at <10 ppb 100.0% 99.0% 94.1% 98.1% 99.0%

Average Detection rate

at <1 ppb 78.2% 82.4% 56.4% 73.1% 70.6%

• Spiked Quechers extracts, 60 compounds • Pesticide Screener method, maXis Impact • Samples kindly supplied by CVUA Stuttgart • Full information available from the Bruker website

With kind thanks for samples to


Pesticide Screener Summary

• A complete laboratory solution for pesticide screening by accurate-mass LC-MS

• Full Sensitivity Resolution, market-leading performance from the impact HD

• Mass accuracy, isotopic patterns and fragments, plus UHPLC retention times for confident identification

• High-quality, thoroughly evaluated compound database purpose-made for pesticide screening


Elemental metal analysis in food matrices using the Aurora ICP-MS system


Toxic metals – dietary intake of these deleterious elements should be minimized, for example, Be, Hg, Pb, Cd, Al, Sb, Bi, Ba, and U.

Macrominerals – a regular intake of large quantities of these elements is needed to sustain life, that is, Ca, Mg, Na, K, P, S, Fe, Cu, and Zn.

Required or essential trace minerals – a smaller quantity of each of these elements ensures good health, for example, Mn, Cr, Se, B, Br, Si, I, V, Li, Mo, Co, Ge, and others.

Possibly required trace minerals – some studies propose the human body’s requirement for other elements, for example, F, As, Rb, Sn, Nb, Sr, Au, Ag, and Ni.

High Sensitivity ICP-MS in Food Safety


ICP-MS Analysis of Food Reference Materials

Element Measured

mg/kg Reference

mg/kg

As 6.95 6.88

Cd 0.28 0.29

Cu 15.54 15.5

Cr 1.84 1.89 Fe 339 347

Pb 0.380 0.395

Hg 0.417 0.382

Ni 1.34 1.28

Sn 0.062 0.066 Zn 51.35 51.3

Fish Protein (DORM 3)

Element Measured

µg/g Reference

µg/g

Al 285 286

As 0.039 0.038

Ba 48 49

B 27.6 27

Cu 5.54 5.64

Pb 0.48 0.47

Mn 55 54

Hg 0.041 0.044

Mo 0.104 0.094

Ni 0.93 0.91 Se 0.05 0.05

Na 27.8 24.4

Sr 23 25

V 0.28 0.26

Zn 13.0 12.5

Apple Leaves (NIST 1515)

Element Measured

mg/kg Reference

mg/kg Ca 261 278 Fe 39.1 41.5 Zn 22.4 22.2 Mn 16.3 16 Na 16.8 16.0 Cu 4.6 4.3 Ba 1.94 2.11 Rb 1.8 2 Se 1.17 1.23 Sr 1.16 1.19

Mo 0.6 0.7 Ni 0.17 0.17 Cd 0.09 0.11 Pb 0.020 0.023 V 0.024 0.021

Co 0.010 0.008

Durum Wheat Flour (NIST 8436)

• Highest Sensitivity: High efficiency mirrors and ion path • Largest Dynamic Range: All digital detection system, pulse counting • Lowest Background: Innovative Collision-Reaction Interface (CRI) • Low Maintenance: Hollow ion mirror design requires no cleaning

Bruker Aurora Systems

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Bruker Scientific Divisions

Bruker AXS X-ray Analysis• Materials Identification• Materials Research • Structural Proteomics• Nanotechnology

• X-ray Diffraction• X-ray Crystallography• X-ray Fluorescence• EDS Microanalysis• Spark OES

Bruker Optics Vibrational Spectroscopy• PAT & Quality Control • Materials Identification• Materials Research• Pharma ‘Forensics’

• FT-IR • FT-NIR• Raman

Technology Platforms Major Applications

Bruker BioSpin NMR and EPR spectroscopy • NMR / TD-NMR • EPR• MRI• Analytical Services

• Analytical Chemistry • Pharmaceuticals • Life Science • Food • Metabolomics

Bruker Daltonics Mass Spectrometry based Analytical Solutions• GC, GC-SQ, GC-TQ• LC-TQ• Ion Trap• ICP-MS• UHR-TOF, q-TOF, FTMS• MALDI-TOF• IMS• nano LC systems• Consumables and Reagents (CARE line)

• Food, Forensics, Doping control• Chemical Analysis• Industrial & Applied Analysis• Petrochemistry• Life Science Research• Clinical Research• Pharmaceutical Analysis• Homeland Security/Defense


Bruker’s Portfolio of Chromatography and Mass Spectrometry Solutions

GC/MS SQGC GC/MS/MS TQ LC/MS/MS TQ

LC/MS Ion TrapLC/MS

TOF/QTOFMALDI TOF

TOF/TOFFTMS ICP MS

A Global Analytical Testing Company - Ask about Bruker’s portfolio of food analysis products!
