Die Nadel im Heuhaufen
|
|
- Dina Bruce
- 6 years ago
- Views:
Transcription
1 Die Nadel im Heuhaufen Workflow zur Identifizierung unerwarteter Komponenten in LC Q-Tof Daten Umwelt & Lebensmittel Seminar Tour Andreas Reimann Produktspezialist LC-MS Agilent Technologies
2 Instrumentation
3 Quantifizierung Sulfamethoxazole ESI-positive-Modus
4 Qualitative und Quantitative Analyse unknown screening was ist in der Probe? Nicht-Selektiv Target Screening sind bestimmte Substanzen in der Probe und wenn ja wieviel? Quantifizierung wie hoch ist die Konzentration bestimmter Komponenten in der Probe? Selektiv
5 Workflows: Screening vs. Profiling
6 Screening
7 processing Different algorithms to remove background, extract compounds Molecular feature extraction (MFE) by Formula (used for MS data) by Auto MSMS (used for data-dependent MSMS data) by Target MSMS ( used for data from targeted experiments) base search of accurate masses with or without retention time Used for MS data from MFE, by Formula Also used for MS data from Auto MS/MS and targeted MS/MS Library search for accurate mass MS/MS spectra Used for msms spectra from data-dependent Auto MS/MS Used for MS/MS spectra from targeted experiments Used for MS/MS spectra assigned to MFE compounds
8 by Formula Ion Information Ion chromatogram drawn from information Spectra extracted from integrated peak Compound information from formula or base Spectral performance calculated
9 by Auto MS/MS or Targeted MS/MS by Auto MS/MS or Targeted MS/MS automatically extract the MS and MS/MS information, aligns the spectra sorts and display the according spectra as a single compound. The data can be used to calculate empirical formulas for MS and MS/MS. In addition the information can be used to search the database with the MS data and library search the MS/MS data using the accurate mass MS/MS spectral library. Qual B.04 extracts MFE from Auto MSMS and aligns possible product ion spectra to found features. This allows for a database search of accurate MFE compounds and an MSMS library search of the attached product ion spectra.
10 Molecular Feature Extractor (MFE) MFE is extremely fast Does not use exhaustive EIC extraction Uses total ion count abundance information, not just base peak Can yield more false negatives than exhaustive approach chromatographic peaks Subtract background Locate the groups of co-variant ions in each chromatogram; Adducts, dimers, isotopes ([M+H] +, [M+H+1] +, Sum all ion signals into one value Raw data Background noise removed Individual m/z peaks grouped into isotope clusters Isotopes grouped into features
11 bases and Libraries base Consists of Name Empirical formula Accurate monoisotopic mass Optional Structure CAS_Number Chemspider Number Retention time Library Same as database plus structure In addition it contains Spectra from Different collision energies Different ion sources Different polarities
12 base searching From by Formula: Software extracts ion chromatogram based on information from database. Retention time is used to separate isobaric compounds and to speed up the process. From Auto MSMS data: MS data is compared with the database. No MSMS information used. From MFE data: After MFE a list of masses is compared with the database. Optional retention time can be used to separate isobaric compounds. Can be used with pos/neg switching. Positive and negative results are aligned and displayed together
13 base searching Results Compound list with name and formula. If additional calculations are used coloring helps to find same or different results in different alogrithms MFE spectrum with structure and formula Results with score and individual scores for mass, abundance and spacing
14 base searching Results pos/neg switching Compound list with name and formula. If additional calculations are used coloring helps to find same or different results in different alogrithms. Please see polarity column saying both if compound is identified in both ionization modes. MFE spectrum with structure and formula. Both spectra are shown but fidelity and structure only shown in positive spectrum and only for M+H+ if MFG calculated Results with score and individual scores for mass, abundance and spacing
15 Library searching Acquiring data for a MSMS library Collaboration with leading labs to acquire targeted MSMS data at 3 different collision energies MSMS spectra are imported automatically into the library. A tool calculates the theoretical MSMS masses and corrects the masses, not the intensities in the library Background in MS/MS spectra removed by algorithm This makes library indepentent from lab or instrument used Library alogrithm based on NIST/PBM search. Alternatively you can do it yourself! Open System!
16 Library build PCDL Tool Spectra from different modes can be stored and searched
17 Library searching Spectra example Caffeine 10 Volt 20 Volt 40 Volt
18 Profiling
19 compounds in MassHunter Qual by Molecular Feature (MFE) by Formula/ ion Naïve Targeted
20 Compound Exchange File format (.cef) A compound contains Mass RT/RI Acquisition metadata Polarity Fragmentor voltage Saturation warning SNR MS1 peak lists m/z, abund (and/or volume) Ion species (i.e. [M+H]) Identification results Compound name Formula Accession # s (CAS) XML Portability Human readable Compressible (usually > 50% via ZIP) Standards for binary encoding of data One neutral mass, one RT MFE spectra: ~10 (mz, abund) data points Forwards/Backwards compatible
21 Import of compound into MassProfiler Professional 1.Filter 2.Alignment -with or without standard 3.Grouping -several groups are possible
22 Import of compound into MassProfiler Professional 4.Import Summary 5.Normalization - With standard - With scalar 6. Baselining - Several options
23 Import of compound into MassProfiler Professional Green box: one hit wonders : Can be filtert out Improvments of the rest of the data by using recursive workflow
24 Mass Profiler Professional: Intuitive Analysis Workflow
25 Mass Profiler Professional: Intuitive Analysis Workflow PCA neg PCA pos Maize spike is statistically different to Maize Blank.
26 Compound Exchange File format (.cef) A compound contains Mass RT/RI Acquisition metadata Polarity Fragmentor voltage Saturation warning SNR MS1 peak lists m/z, abund (and/or volume) Ion species (i.e. [M+H]) Identification results Compound name Formula Accession # s (CAS) XML Portability Human readable Compressible (usually > 50% via ZIP) Standards for binary encoding of data One neutral mass, one RT MFE spectra: ~10 (mz, abund) data points Forwards/Backwards compatible
27 ID Browser Compound Structure Composite Spectra Spectra Details Detailed Compound Table
28 LCMS GCMS Agilent s Profiling Workflow Separate & Detect Feature ing Quantitate Alignment & Statistics Mass Profiler (MP) GC/MSD GC-QQQ MassHunter Qual AMDIS or by chromatographic deconvolution ID Browser LC-TOF/QTOF LC-QQQ MassHunter Qual MFE, by Formula, by Ion Mass Profiler Professional (MPP)
29 MassHunter PCDs, PCDLs and PCDL Manager Integrated system for ID via accurate mass MS + MS/MS Personal Compound base (PCD) Compound names Accurate masses (AM), molecular formulas and structures Optional retention times (AMRT) Located on the local PC or intranet ( Personal ) Personal Compound base and Library (PCDL) Same as PCD Plus accurate mass MS/MS spectra for some or all compounds Accurate mass MS/MS library search provides higher confidence MassHunter PCDL Manager software One software to view and edit all local PCDs and PCDLs Pioneered by and unique to Agilent! Q-TOF
30 Comprehensive offering of PCDs and PCDLs The 2 first accurate mass MS/MS libraries on market (!) G6854AA Pesticides PCD B AM database of 1609 compounds G6855AA Forensics and Toxicology PCD B AM database of 7360 compounds G3876AA Forensics and Toxicology PCDL B In addition contains 8263 accurate mass MS/MS spectra from 2720 compounds at up to 3 collision energies mostly in positive mode. G6825AA METLIN Metabolite PCD B AMRT database of compounds, 670 with RT on a RP HPLC column G3874AA METLIN Metabolite PCDL B To analyze the food you eat! Crime Scene Investigation! Acute poisoning! biomarkers for early disease detection! In addition contains 8712 accurate mass MS/MS spectra from 2286 compounds at up to 3 collision energies in positive and/or negative mode.
31 Vielen Dank
MassHunter TOF/QTOF Users Meeting
MassHunter TOF/QTOF Users Meeting 1 Qualitative Analysis Workflows Workflows in Qualitative Analysis allow the user to only see and work with the areas and dialog boxes they need for their specific tasks
More informationAgilent TOF Screening & Impurity Profiling Julie Cichelli, PhD LC/MS Small Molecule Workshop Dec 6, 2012
1 Agilent TOF Screening & Impurity Profiling Julie Cichelli, PhD LC/MS Small Molecule Workshop Dec 6, 2012 Review: Technology for Accurate Mass Analysis: TOF LC/MS Mass measurements accurate to several
More informationAll Ions MS/MS: Targeted Screening and Quantitation Using Agilent TOF and Q-TOF LC/MS Systems
All Ions MS/MS: Targeted Screening and Quantitation Using Agilent TOF and Q-TOF LC/MS Systems Technical Overview Introduction All Ions MS/MS is a technique that is available for Agilent high resolution
More informationMaking Sense of Differences in LCMS Data: Integrated Tools
Making Sense of Differences in LCMS Data: Integrated Tools David A. Weil Agilent Technologies MassHunter Overview Page 1 March 2008 How Clean is our Water?... Page 2 Chemical Residue Analysis.... From
More informationMassHunter Software Overview
MassHunter Software Overview 1 Qualitative Analysis Workflows Workflows in Qualitative Analysis allow the user to only see and work with the areas and dialog boxes they need for their specific tasks A
More informationAgilent All Ions MS/MS
Agilent All Ions MS/MS Workflow Overview A Determine fragment ions for LC/MS Quant method B Develop final Quant method Develop LC/MS Qualitative Analysis method Process data with Find by Formula Build
More informationAn Effective Workflow for Impurity Analysis Incorporating High Quality HRAM LCMS & MSMS with Intelligent Automated Data Mining
An Effective Workflow for Impurity Analysis Incorporating High Quality HRAM LCMS & MSMS with Intelligent Automated Data Mining Dave Weil, Ph.D. and Jim Lau, Ph.D. Typical Method Conditions: 1260 UHPLC
More informationTOF/QTOF Users Meeting. Jim Lau, Agilent Technologies.
TOF/QTOF Users Meeting Jim Lau, Agilent Technologies. Agenda Goal Share Best Practices, Develop Network of Agilent Users Today s Topics: Care and Feeding Agilent LCMS Systems Data Acquisition: Optimize
More informationMassHunter METLIN Metabolite PCD/PCDL Quick Start Guide
MassHunter METLIN Metabolite PCD/PCDL Quick Start Guide What is the MassHunter METLIN Metabolite PCD/PCDL? 2 Where to find more information 2 Kit Content 3 Installation 5 Before you start 5 Install MassHunter
More informationAgilent MassHunter Profinder: Solving the Challenge of Isotopologue Extraction for Qualitative Flux Analysis
Agilent MassHunter Profinder: Solving the Challenge of Isotopologue Extraction for Qualitative Flux Analysis Technical Overview Introduction Metabolomics studies measure the relative abundance of metabolites
More informationThe new Water Screening PCDL
The new Water Screening PCDL Content and integration in suspect and non-target screening Dr. Thomas Glauner Senior LC/MS Applications Scientist EMEA Market Development Team 1 Accurate mass screening and
More informationExtend Your Metabolomics Insight!
Extend Your Metabolomics Insight! Introducing MassHunter VistaFlux April 2016 Agilent THE Leader in Metabolomics! Fiehn EI Library METLIN MS/MS Library Mass Profiler Professional with Pathway Architect
More informationAgilent METLIN Personal Metabolite Database and Library MORE CONFIDENCE IN COMPOUND IDENTIFICATION
Agilent METLIN Personal Metabolite Database and Library MORE CONFIDENCE IN COMPOUND IDENTIFICATION COMPOUND IDENTIFICATION AT YOUR FINGERTIPS Compound identifi cation is a key element in untargeted metabolomics
More informationA Q-TOF Generated, Metabolomics- Specifi c LC/MS/MS Library Facilitates Identifi cation of Metabolites in Malaria Infected Erythrocytes
A Q-TOF Generated, Metabolomics- Specifi c LC/MS/MS Library Facilitates Identifi cation of Metabolites in Malaria Infected Erythrocytes Application Note Clinical Research Authors Theodore R. Sana, PhD
More informationQTOF Small Molecule Applications Update. April 10 th, David A. Weil. Application Scientist, Schaumburg, IL
QTOF Small Molecule Applications Update April 10 th, 2008 David A. Weil David_weil@agilent.com Application Scientist, Schaumburg, IL December 6 th, 2007 Agenda Goal Share Best Practices, Updates Software/Hardware
More informationAgilent ESI and APCI sources: for polar to non-polar compounds
1 Agilent 6400 Series Triple Quadrupole Users Workshop 1 Agilent ESI and APCI sources: for polar to non-polar compounds Nebulizer Pressure Corona current Nebulizer Pressure Vaporizer Vcap Vcap Drying Gas
More informationMetabolomics Batch Data Analysis Workflow to Characterize Differential Metabolites in Bacteria
Metabolomics Batch Data Analysis Workflow to Characterize Differential Metabolites in Bacteria Application Note Authors Yuqin Dai and Steven M. Fischer Agilent Technologies, Inc. Santa Clara, CA, USA Abstract
More informationAgilent Technologies LCMS Portfolio
Agilent Technologies LCMS Portfolio Hardware and Software Solutions for the Most Challenging Applications Jean-Francois Roy MS Product Specialist Agilent Technologies 1 Raising the Standard in UHPLC Highest
More informationRapid and Accurate Forensics Analysis using High Resolution All Ions MS/MS
Rapid and Accurate Forensics Analysis using High Resolution All Ions MS/MS Application Note Forensic Toxicology Authors Martin Josefsson, and Markus Roman National Board of Forensic Medicine Linköping,
More informationHigh-Throughput Protein Quantitation Using Multiple Reaction Monitoring
High-Throughput Protein Quantitation Using Multiple Reaction Monitoring Application Note Authors Ning Tang, Christine Miller, Joe Roark, Norton Kitagawa and Keith Waddell Agilent Technologies, Inc. Santa
More informationprofileanalysis Innovation with Integrity Quickly pinpointing and identifying potential biomarkers in Proteomics and Metabolomics research
profileanalysis Quickly pinpointing and identifying potential biomarkers in Proteomics and Metabolomics research Innovation with Integrity Omics Research Biomarker Discovery Made Easy by ProfileAnalysis
More informationApplication Note. Authors. Abstract. Introduction. Environmental
Using a Chlorine Filter for Accurate-Mass Data Analysis of Environmental Samples Application Note Environmental Authors Imma Ferrer and E. Michael Thurman Center for Environmental Mass Spectrometry University
More informationLC/Q-TOF Workflows for Comprehensive Micropollutant Analysis
LC/Q-TO Workflows for Comprehensive Micropollutant Analysis Targeted Quantification, Suspect Screening, and Unknown Compound Identification Application Note Environmental Authors Christoph Moschet and
More informationQTOF-based proteomics and metabolomics for the agro-food chain.
QTOF-based proteomics and metabolomics for the agro-food chain luigi.lucini@unicatt.it Metabolomics Two scenarios identification of known unknowns and unknown unknowns For known unknowns use spectral or
More informationSUSPECT AND NON-TARGET SCREENING OF ORGANIC MICROPOLLUTANTS IN WASTEWATER THROUGH THE DEVELOPMENT OF A LC-HRMS BASED WORKFLOW
SUSPECT AND NON-TARGET SCREENING OF ORGANIC MICROPOLLUTANTS IN WASTEWATER THROUGH THE DEVELOPMENT OF A LC-HRMS BASED WORKFLOW Pablo Gago-Ferrero Laboratory of Analytical Chemistry Department of Chemistry
More informationWADA Technical Document TD2003IDCR
IDENTIFICATION CRITERIA FOR QUALITATIVE ASSAYS INCORPORATING CHROMATOGRAPHY AND MASS SPECTROMETRY The appropriate analytical characteristics must be documented for a particular assay. The Laboratory must
More informationAgilent MassHunter Quantitative Data Analysis
Agilent MassHunter Quantitative Data Analysis Presenters: Howard Sanford Stephen Harnos MassHunter Quantitation: Batch and Method Setup Outliers, Data Review, Reporting 1 MassHunter Quantitative Analysis
More informationOverview. Introduction. André Schreiber AB SCIEX Concord, Ontario (Canada)
Quantitation and Identification of Pharmaceuticals and Personal Care Products (PPCP) in Environmental Samples using Advanced TripleTOF MS/MS Technology André Schreiber AB SCIEX Concord, Ontario (Canada)
More informationApplication Note. David A. Weil Zoltan Timar Michael Zumwalt Edgar Naegele. Abstract
Detection and identification of impurities in pharmaceutical drugs Computer-assisted extraction, profiling and analysis of Q-TF data for determination of impurities using Agilent Massunter software Application
More informationThe Agilent 6545 Q-TOF LC/MS System THE ANSWERS YOU NEED: BETTER, FASTER, EASIER
The Agilent 6545 Q-TOF LC/MS System THE ANSWERS YOU NEED: BETTER, FASTER, EASIER THE AGILENT 6545 Q-TOF LC/MS SYSTEM FASTER ANSWERS BETTER MEASUREMENTS EASIER HIGH PERFORMANCE RESULTS The new 6545 Q-TOF
More informationAnalyzing Compounds of Environmental Interest Using an LC/Q-TOF Part 1: Dyes and Pigments. Application. Introduction. Authors. Abstract.
Analyzing Compounds of Environmental Interest Using an LC/Q-TOF Part 1: Dyes and Pigments Application Environmental Authors Jim Lau, Chin-Kai Meng, and Jennifer Gushue Agilent Technologies, Inc. 285 Centerville
More informationAgilent 6400 Series Triple Quadrupole Users Workshop. MH QQQ Users workshop 2/21/2014 1
Agilent 6400 Series Triple Quadrupole Users Workshop 1 Agilent 6400 Series Triple Quadrupole Users Workshop QQQ Method Development and Optimization MassHunter Quantitation: Batch and Method setup QC s,
More informationMulti-residue analysis of pesticides by GC-HRMS
An Executive Summary Multi-residue analysis of pesticides by GC-HRMS Dr. Hans Mol is senior scientist at RIKILT- Wageningen UR Introduction Regulatory authorities throughout the world set and enforce strict
More informationWorkflow Using Hyphenated Mass Spectrometry Techniques
Pesticide Analysis Workflow Using Hyphenated Mass Spectrometry Techniques Chinkai (Kai) Meng, Ph.D. Senior Applications Chemist Wilmington, Delaware USA chin_meng@agilent.com com February 12, 2009 Page
More informationTheory and Practical Consequences.
Theory and Practical Consequences. Number of hits depending on reachable mass accuracy 250 hits @ ±10 ppm 137 hits @ ±5 ppm 78 hits @ ±3 ppm 29 hits @ ±1 ppm 3 hits @ ±0.1 ppm 1 hit @ ± 0.05 ppm Intens.
More informationOverview. Introduction. André Schreiber 1 and Yun Yun Zou 1 1 AB SCIEX, Concord, Ontario, Canada
LC-MS/MS Based Strategy for the Non-Targeted Screening of an Unlimited Number of Contaminants in Food Using the AB SCIEX TripleTOF 5600 System and Advanced Software Tools André Schreiber 1 and Yun Yun
More informationComputer-assisted analysis of complex natural product extracts
Computer-assisted analysis of complex natural product extracts Detection of known and identification of unknown compounds from Q-TF mass spectrometry with the Agilent MassHunter Metabolite ID software
More informationCharacterization and Classification of Heroin from Illicit Drug Seizures Using the Agilent 7200 GC/Q-TOF
Characterization and Classification of Heroin from Illicit Drug Seizures Using the Agilent 72 GC/Q-TOF Application Note Forensics Authors Koluntaev Dmitry InterLab Inc. Moscow, Russia Sergei Syromyatnikov
More informationTargetScreener. Innovation with Integrity. A Comprehensive Screening Solution for Forensic Toxicology UHR-TOF MS
TargetScreener A Comprehensive Screening Solution for Forensic Toxicology Innovation with Integrity UHR-TOF MS TargetScreener Get the Complete Picture Forensic laboratories are frequently required to perform
More informationMatching UHPLC Resolution and Speed with Agilent Ultra High Definition Q-TOF Technology
Matching UHPLC Resolution and Speed with Agilent Ultra High Definition Q-TOF Technology Superior Results for Complex Sample Analyses Technical Overview Separation Speed Peak Capacity Signal Response Chromatogram
More informationApplication Note LCMS-116 What are we eating? MetaboScape Software; Enabling the De-replication and Identification of Unknowns in Food Metabolomics
Application Note LCMS-116 What are we eating? MetaboScape Software; Enabling the De-replication and Identification of Unknowns in Food Metabolomics Introduction Determining the structure of secondary metabolites
More informationDe Novo Metabolite Chemical Structure Determination. Paul R. West Ph.D. Stemina Biomarker Discovery, Inc.
De Novo Metabolite Chemical Structure Determination Paul R. West Ph.D. Stemina Biomarker Discovery, Inc. As a part of non targeted metabolomic analysis, when peaks in the mass spectra are thought to be
More informationIdentifying Disinfection Byproducts in Treated Water
Identifying Disinfection Byproducts in Treated Water Jonathan D. Byer, LEC Corporation; Saint Joseph, Michigan USA Susan D. Richardson, University of South Carolina; Columbia, South Carolina USA 1. Introduction
More informationAgilent 6400 Series Triple Quadrupole LC/MS/MS Users Session
Agilent 6400 Series Triple Quadrupole LC/MS/MS Users Session QQQ Method Development and Optimization MassHunter Quant: Method setup Peak detection optimization Quant troubleshooting David Presser Application
More informationQuantitation of Cystine and Identification of Related Metabolites in White Blood Cells Using a High Resolution Accurate Mass LC/MS Approach
Quantitation of Cystine and Identification of Related Metabolites in White Blood Cells Using a High Resolution Accurate Mass LC/MS Approach Application Note Authors Na Pi Parra and Shane E. Tichy Agilent
More informationUNIFI - Targeted and Untargeted Screening MS Software
UNIFI - Targeted and Untargeted Screening MS Software Dr David Hardy Senior Product Manager Mass Spectrometry Software 2011 Waters Corporation 1 Waters System Solutions - Available with UNIFI Biopharmaceutical
More informationFrom accurate mass to identified water pollutants - non-target screening approaches using accurate mass, statistical analysis and compound libraries
Geosciences / Environmental Analytical Chemistry From accurate mass to identified water pollutants - non-target screening approaches using accurate mass, statistical analysis and compound libraries Christian
More informationMetabolomics Workflow. Discovery Workflow Guide
Discovery Workflow Guide Notices Agilent Technologies, Inc. 2011 No part of this manual may be reproduced in any form or by any means (including electronic storage and retrieval or translation into a foreign
More informationMetabolomics in an Identity Crisis? Am I a Feature or a Compound? The world leader in serving science
Metabolomics in an Identity Crisis? Am I a Feature or a Compound? The world leader in serving science Agenda 1 2 3 Unknown Analysis in Metabolomics Determining Features and Compounds for Data Reduction
More informationAgilent s LC/MS Portfolio and Applications Examples
Agilent s LC/MS Portfolio and Applications Examples Michael Scott LC/MS Product Specialist Agilent Technologies March 2013 For Research Use Only. Not for use in diagnostic procedures. Agilent 6000 Series
More informationAgilent MassHunter Quantitative Data Analysis
Agilent MassHunter Quantitative Data Analysis Presenters: Howard Sanford Stephen Harnos MassHunter Quantitation: Batch Table, Compound Information Setup, Calibration Curve and Globals Settings 1 MassHunter
More informationWelcome! Course 7: Concepts for LC-MS
Welcome! Mass Spectrometry meets Cheminformatics Tobias Kind and Julie Leary UC Davis Course 7: Concepts for LC-MS Class website: CHE 241 - Spring 28 - CRN 16583 Slides: http://fiehnlab.ucdavis.edu/staff/kind/teaching/
More informationApplication Note. Edgar Naegele. Abstract
Fast identification of main drug metabolites by quadrupole time-of-flight LC/MS Measuring accurate MS and MS/MS data with the Agilent 651 Q-TOF LC/MS and identification of main meta-bolites by comparison
More informationScreening and Quantitation of 240 Pesticides in Difficult Food Matrixes Using the Agilent 6545 Q-TOF LC/MS System
Screening and Quantitation of 24 Pesticides in Difficult Food Matrixes Using the Agilent 6545 Q-TOF LC/MS System Application Note Authors Dan-Hui Dorothy Yang, Christian Klein, Crystal Cody, and Huy Bui
More informationScreening for Water Pollutants With the Agilent SureTarget GC/MSD Water Pollutants Screener, SureTarget Workflow, and Customized Reporting
Screening for Water Pollutants With the Agilent SureTarget GC/MSD Water Pollutants Screener, SureTarget Workflow, and Customized Reporting Application Note Authors Angela Smith Henry and Bruce Quimby Agilent
More informationCerno Bioscience MassWorks: Acquiring Calibration Data on Agilent GC/MSDs
Cerno Bioscience MassWorks: Acquiring Calibration Data on Agilent GC/MSDs Application Note Author Harry Prest, Ph.D. Senior Chemist in GC-MS Agilent Technologies, Inc. 5301 Stevens Creek Blvd Santa Clara,
More informationCerno Application Note Extending the Limits of Mass Spectrometry
Confident Compound Identification with High Mass Accuracy and Elemental Composition Specific NIST Library Search Identification of unknown compounds by unit mass resolution GC-MS systems essentially relies
More informationNEW TOOLS FOR FINDING AND IDENTIFYING METABOLITES IN A METABOLOMICS WORKFLOW
NEW TOOLS FOR FINDING AND IDENTIFYING METABOLITES IN A METABOLOMICS WORKFLOW Julia E. Wingate 1 ; Elliott Jones 2 ; Armin Graber 3 ; Klaus Weinberger 3 1Applied Biosystems, Toronto, Canada; 2Applied Biosystems,
More informationApplying MRM Spectrum Mode and Library Searching for Enhanced Reporting Confidence in Routine Pesticide Residue Analysis
PO-CON1768E Applying MRM Spectrum Mode and Library Searching for Enhanced Reporting Confidence in Routine Pesticide ASMS 2017 TP-194 David Baker 1, Christopher Titman 1, Neil Loftus 1, Jonathan Horner
More informationAccurate Mass Analysis of Hydraulic Fracturing Waters
Application Note Environmental Accurate Mass Analysis of Hydraulic Fracturing Waters Using the Kendrick mass defect with the Agilent LC/Q-TOF MS Authors E. Michael Thurman and Imma Ferrer Department of
More informationC Glucose Qualitative Flux Analysis in HepG2 cells
Application Note Metabolomics 13 C Glucose Qualitative Flux Analysis in HepG2 cells Using an Agilent 6546 LC/Q-TOF and VistaFlux Authors Siriluck Wattanavanitchakorn and Sarawut Jitrapakdee Department
More informationmicrotof-q III Innovation with Integrity The bench-mark in accurate mass LC-MS/MS ESI-Qq-TOF
microtof-q III The bench-mark in accurate mass LC-MS/MS Innovation with Integrity ESI-Qq-TOF The Advantage of Confidence in Routine The microtof-q range is widely acknowledged in setting standards in performance
More informationPharmaceutical Impurity Identification and Profiling Using Agilent Q-TOF LC/MS Combined with Advanced MassHunter Data Processing Software
Pharmaceutical Impurity Identification and Profiling Using Agilent Q-TF LC/MS Combined with Advanced Massunter Data Processing Software Application Note Authors Siji Joseph Agilent Technologies LSCI Bangalore,
More informationWALKUP LC/MS FOR PHARMACEUTICAL R&D
Pharmaceutical Workflow Solutions WALKUP LC/MS FOR PHARMACEUTICAL R&D Chemists, Peptide/Protein Chemists, Biologists, and Beyond MASSHUNTER WALKUP A Single User Interface for Robust and Reliable LC/MS
More informationAnalysis of Extractable and Leachable (E&L) Compounds Using a Low-Energy EI-Capable High Resolution Accurate Mass GC/Q-TOF
Analysis of Extractable and Leachable (E&L) Compounds Using a Low-Energy EI-Capable High Resolution Accurate Mass GC/Q-TF Application Brief Authors Kevin Rowland 1, Mark Jordi 1, Kai Chen, and Jennifer
More informationApplication Note. Edgar Naegele. Abstract
Agilent MassHunter Fast computer aided analysis of LC/ESI-TF data from complex natural product extracts Part 1: Analysis of Agilent 6210 TF data with the Molecular Feature Extractor in MassHunter Workstation
More informationCerno Application Note Extending the Limits of Mass Spectrometry
June Cerno Application Note Extending the Limits of Mass Spectrometry Accurate Mass Compound Identification with Single Quadrupole GC/MS Yongdong Wang I and Harry Prest II Single Quad GC/MS instruments
More informationIncreasing Speed of UHPLC-MS Analysis Using Single-stage Orbitrap Mass Spectrometer
Increasing Speed of UHPLC-MS Analysis Using Single-stage Orbitrap Mass Spectrometer Olaf Scheibner and Maciej Bromirski Thermo Fisher Scientific, Bremen, Germany Overview Purpose: Improve the performance
More informationStructural Analysis by In-Depth Impurity Search Using MetID Solution and High Accuracy MS/MS
C146-E118 Structural Analysis by In-Depth Impurity Search Using MetID Solution and High Accuracy MS/MS Technical Report vol.16 1. Introduction MetID Solution is a software application that was developed
More informationAgilent Technologies at TIAFT 2013
Agilent Technologies at TIAFT 2013 Agilent Technologies GC/MS portfolio for the growing challenge of designer drugs analysis Juan Aybar Gas Chromatography Marketing Jaume Morales MS Product Specialist
More informationAB SCIEX SelexION Technology Used to Improve Mass Spectral Library Searching Scores by Removal of Isobaric Interferences
AB SCIEX SelexION Technology Used to Improve Mass Spectral Library Searching s by Removal of Isobaric Interferences Differential Mobility Used as a Tool to Address Selectivity Challenges Adrian M. Taylor
More informationPesticide Analysis Workflow Using Hyphenated Mass Spectrometry Techniques
Pesticides e-seminar Series - Pesticide Analysis Workflow Using Hyphenated Mass Spectrometry Techniques Date: 30 April 2009 Time : 10am Singapore Time For audio, please dial one of the phone numbers listed:
More informationC HA R AC T E RIZ AT IO N O F INK J E T P RINT E R C A RT RIDG E INK S USING A CHEMOMETRIC APPROACH
C HA R AC T E RIZ AT I N F INK J E T P RINT E R C A RT RIDG E INK S USING A CHEMMETRIC APPRACH Diana Uría and Paul Silcock Waters Corporation, Manchester, UK AIM To evaluate the potential of UPLC -ToF-MS
More informationAutomated and accurate component detection using reference mass spectra
TECHNICAL NOTE 72703 Automated and accurate component detection using reference mass spectra Authors Barbara van Cann 1 and Amit Gujar 2 1 Thermo Fisher Scientific, Breda, NL 2 Thermo Fisher Scientific,
More informationLC-MS. Pre-processing (xcms) W4M Core Team. 22/09/2015 v 1.0.0
LC-MS Pre-processing (xcms) W4M Core Team 22/09/2015 v 1.0.0 Acquisition files pre-processing with xcms: extraction, alignment and retention time drift correction. SECTION 1 2 Extraction with XCMS R based
More informationA Workflow Approach for the Identification and Structural Elucidation of Impurities of Quetiapine Hemifumarate Drug Substance
A Workflow Approach for the Identification and Structural Elucidation of Impurities of Quetiapine Hemifumarate Drug Substance Michael D. Jones, Marian Twohig, Karen Haas, and Robert S. Plumb Waters Corporation,
More informationQuantitation of High Resolution MS Data Using UNIFI: Acquiring and Processing Full Scan or Tof-MRM (Targeted HRMS) Datasets for Quantitative Assays
: Acquiring and Processing Full Scan or Tof-MRM (Targeted HRMS) Datasets for Quantitative Assays Mark Wrona, Jayne Kirk, and Yun Alelyunas Waters Corporation, Milford, MA, USA APPLICATION BENEFITS Ability
More informationConstruction and Use of API Single- Quadrupole MS Spectral Libraries.
Paul Zavitsanos Product Marketing Manager September 11, 2003 Construction and Use of API Single- Quadrupole MS Spectral Libraries. Time: 11:00 a.m. EDT Telephone Number: 888-840-7687 International Number:
More informationBenefits of Equipping your Lab with a Time-of-Flight Mass Spectrometer
Benefits of Equipping your Lab with a Time-of-Flight Mass Spectrometer Purchasing a mass spectrometer (MS) is an important investment for a laboratory. When considering instrument platforms, selection
More informationMetabolomics of Opiate-Induced Changes in Murine Brain by GC/Q-TOF
Metabolomics of Opiate-Induced hanges in Murine Brain by G/Q-TOF Application Note Metabolomics Authors Manhong Wu, Ming Zheng, David lark, and Gary Peltz Department of Anesthesia School of Medicine Stanford
More informationAgilent 7250 GC/Q-TOF SEE THE WHOLE PICTURE
Agilent 7250 GC/Q-TOF SEE THE WHOLE PICTURE 7250 GC/Q-TOF SEE THE WHOLE PICTURE The new Agilent 7250 GC/Q-TOF is the premier instrument for all of your GC/MS identification, quantification, and exploration
More informationAccelerate Unknown Detection in Emerging Drug Testing Using Thermo Scientific Compound Discoverer and mzcloud
Accelerate Unknown Detection in Emerging Drug Testing Using Thermo Scientific Compound Discoverer and mzcloud Ed Goucher ClinTox Marketing Manager Thermo Fisher Scientific v1 The world leader in serving
More informationFinnigan LCQ Advantage MAX
www.ietltd.com Proudly serving laboratories worldwide since 1979 CALL +847.913.0777 for Refurbished & Certified Lab Equipment Finnigan LCQ Advantage MAX The Finnigan LCQ Advantage MAX ion trap mass spectrometer
More informationPesticideScreener. Innovation with Integrity. Comprehensive Pesticide Screening and Quantitation UHR-TOF MS
PesticideScreener Comprehensive Pesticide Screening and Quantitation Innovation with Integrity UHR-TOF MS The Challenge of Comprehensive Pesticide Residue Analysis The use of pesticides to reduce crop
More informationKey Words Q Exactive, Accela, MetQuest, Mass Frontier, Drug Discovery
Metabolite Stability Screening and Hotspot Metabolite Identification by Combining High-Resolution, Accurate-Mass Nonselective and Selective Fragmentation Tim Stratton, Caroline Ding, Yingying Huang, Dan
More informationWADA Technical Document TD2015IDCR
MINIMUM CRITERIA FOR CHROMATOGRAPHIC-MASS SPECTROMETRIC CONFIRMATION OF THE IDENTITY OF ANALYTES FOR DOPING CONTROL PURPOSES. The ability of a method to identify an analyte is a function of the entire
More informationAnalytical Technologies and Compound Identification. Daniel L. Norwood, MSPH, PhD SCĪO Analytical Consulting, LLC.
Analytical Technologies and Compound Identification Daniel L. Norwood, MSPH, PhD SCĪ Analytical Consulting, LLC. Extractables/Leachables Characterization (USP) Characterization is the discovery,
More informationUsing TOF for Screening and Quantitation of Sudan Red Colorants in Food Application
Using TOF for Screening and Quantitation of Sudan Red Colorants in Food Application Food Authors Yanyan Fang Agilent Technologies, Inc. 412 Ying Lun Road Pu Dong, Shanghai 200131 China Michael Zumwalt
More informationGAS CHROMATOGRAPHY MASS SPECTROMETRY. Pre-Lab Questions
GAS CHROMATOGRAPHY MASS SPECTROMETRY Pre-Lab Questions Questions to be answered before doing the experiment. The answers are due at the beginning of each experiment without exception (the questions are
More informationNontarget Analysis via LC-QTOF-MS to Assess the Release of Organic Substances from Polyurethane Coating
Nontarget Analysis via LC-QTOF-MS to Assess the Release of Organic Substances from Polyurethane Coating Agnessa Luft, Kathrin Bröder, Uwe Kunkel,#, Manoj Schulz, Christian Dietrich, Roland Baier, Peter
More informationProtein Deconvolution Version 2.0
Thermo Protein Deconvolution Version 2.0 User Guide XCALI-97414 Revision A August 2012 2012 Thermo Fisher Scientific Inc. All rights reserved. ReSpect is a trademark of Positive Probability Ltd. Xcalibur
More informationForensic and toxicological drug screening using liquid chromatography-tandem mass spectrometry with MS/MS library based identification
POCON696E Forensic and toxicological drug screening using liquid chromatographytandem mass spectrometry with MS/MS library based identification MSACL 6 EU Alan Barnes, Tiphaine Robin, Neil Loftus, Pierre
More informationProMass Deconvolution User Training. Novatia LLC January, 2013
ProMass Deconvolution User Training Novatia LLC January, 2013 Overview General info about ProMass Features Basics of how ProMass Deconvolution works Example Spectra Manual Deconvolution with ProMass Deconvolution
More informationMass Spectrometry. Hyphenated Techniques GC-MS LC-MS and MS-MS
Mass Spectrometry Hyphenated Techniques GC-MS LC-MS and MS-MS Reasons for Using Chromatography with MS Mixture analysis by MS alone is difficult Fragmentation from ionization (EI or CI) Fragments from
More informationHandling Human Interpreted Analytical Data. Workflows for Pharmaceutical R&D. Presented by Peter Russell
Handling Human Interpreted Analytical Data Workflows for Pharmaceutical R&D Presented by Peter Russell 2011 Survey 88% of R&D organizations lack adequate systems to automatically collect data for reporting,
More informationUntargeted Screening on the X500R QTOF
Untargeted Screening on the X500R QTOF R. E. Haufler, Paul Winkler, Andrei Schreiber, SCIEX, Concord, ON Canada NEMC August 2016 RUO-MKT-11-4397 Outline X500R technology and performance X500R QTOF Scan
More informationMulti-residue GC-MS analysis. Richard Fussell CSL York, UK
Multi-residue GC-MS analysis Richard Fussell CSL York, UK e-mail: r.fussell@csl.gov.uk Outline of Presentation Background Gas Chromatography Mass Spectrometry - Options Capabilities and Applications Summary
More informationQuan/Qual Analyses. Unmatched Confidence for. Thermo Scientific Q Exactive Orbitrap LC-MS/MS System. Identify Quantify Confirm
26.1645 165.91 33.267 Thermo Scientific Q Exactive rbitrap LC-MS/MS System Unmatched Confidence for Quan/Qual Analyses Identify Quantify Confirm Quanfirmation \ kwän-f r-'m -shän\ n 1 : the ability to
More informationApplication Note LCMS-112 A Fully Automated Two-Step Procedure for Quality Control of Synthetic Peptides
Application Note LCMS-112 A Fully Automated Two-Step Procedure for Quality Control of Synthetic Peptides Abstract Here we describe a two-step QC procedure for synthetic peptides. In the first step, the
More informationMetabolic Phenotyping Using Atmospheric Pressure Gas Chromatography-MS
Metabolic Phenotyping Using tmospheric Pressure Gas hromatography-ms Vladimir Shulaev, 2 Ghaste Manoj, 2,3 Steven Lai, 1 arolina Salazar, 2 Nobuhiro Suzuki, 2 Janna rossley, 2 Feroza Kaneez oudhury, 2
More information