Intelligent NMR productivity tools

Size: px
Start display at page:

Download "Intelligent NMR productivity tools"

Transcription

1 Intelligent NMR productivity tools Till Kühn VP Applications Development Pittsburgh April 2016 Innovation with Integrity

2 A week in the life of Brian Brian Works in a hypothetical pharma company / university Runs the NMR service lab Is the resident NMR expert in the organization Has a solid NMR background with focus on material science

3 At university Academia benefits from Free TopSpin 3.5 processing SW! Download from website Get it at ENC on a memory stick Brian worked on polymer NMR The NEW SampleCase heated 24 samples up to 125 C Individually temperature controlled and adjustable

4 Today: The resident NMR expert needs to handle a multitude of tasks and questions Small molecule structure elucidation NMR with labeled proteins Solid state NMR Fragment based drug discovery New: Experiment Selector Brian can t be the expert on everything! He needs help to make the right choices for problem-taylored experiments In TopSpin 3.5

5 New in TopSpin: Experiment Selector Easy access to experiment libraries for all aspects of NMR research Grouping by application area Expandable and easy to personalize Scripted parameter optimization Single click experiment setup Automatic processing etc. possible

6 Work does not stop on weekends automation is key for productivity and load factor on the instrument Alice needs a fragment based bioaffinity screening project done: 96 protein samples in buffer Chu wants a quality check for integrity and concentration on a newly synthesized library: 96 samples in DMSO Aisha from development has 5 single samples, she needs the potency/purity Kim has one precious sample where she needs a full structure verification on. She already has the HRAM-MS data

7 New temperature control for SampleJet Individually temperature controlled 5 x 96 rack positions Temperature equilibration station 96 spinner-less open access positions Storage of cold and warm samples at the same time No more need for individual spinners

8 Chu s multi sample quality control Brian needs to select the optimal experiments for QC of diverse samples Different concentrations Different structural complexity Different spectra complexity Some DMSO samples will need water suppression Run all samples with a complete set of experiments to ensure optimal data (enough scans, HSQC on everything, maybe even auto water suppression ) not enough time for the other tasks To heck with this, just run the 1D s and let Chu figure it out on Monday (knowing that several spectra will need to be re-run ) Check back on the progress every few hours, look at the results and setup follow-up experiments where needed. IT S THE WEEKEND!

9 The intelligent instrument SmartDriveNMR Instrument selects the most useful experiments and optimizes parameters Instrument decides which experiments to run with which parameters Automatic data analysis Decides if- and which other experiments are required Yields result with confidence level ( - ) If user allotted time permits, system sets up & runs follow up experiments Automatic decision Auto-result II OK OK Auto-result Brian with confidence level e.g. SmartDriveNMR Requests HSQC Higher confidence result

10 SmartDriveNMR: supported experiments More scans (better SiNo) Analyzes data and determines if and how many scans are needed for improvement If time permits, sets up and runs the experiment Suppression Determines whether e.g. water suppression in DMSO-d6 would make sense and determines required ns based on 1D 1 H HSQC Determines if an HSQC would add more information and thus confidence Based on the 1D 1 H determines required ns for HSQC HMBC Determines how much more confidence would be gained by an HMBC Based on the 1D 1 H determines required ns 13C Determines if a 1D 13 C would add more information / confidence Based on the 1D1H determines ns for 13C (not probe dependent yet)

11 SmartDriveNMR: spectrum and structure M = 422 g mol -1 Expert: Structure is complex and 1 H spectrum is not easy to assign HSQC SmartDriveNMR: HSQC M = 520 g mol -1 Expert: Even though structure looks complex and worth an HSQC, the 1 H spectrum is fairly easy to assign No HSQC SmartDriveNMR: No HSQC

12 Chu s multi sample quality control Samples are acquired with optimal and optimized experiments Data is pre-interpreted, for Chu to review in CMC-assist

13 Aisha s purity assessment Aisha needs to know the absolute purity (potency) of some API s Well known compound in reasonable concentration With internal standard certified reference material Known weight of standard and analyte Quantitative experiment CMC-assist suggest an interpretation for Aisha to review

14 Kim s full verification She wants to be sure, not to file the wrong structure as a drug candidate Orthogonal data is needed to minimize the chance for false positives MS can do things NMR can not (Cl/Br, S/O ) Nominal mass leaves 1 000s of potential false positives HRAM-MS verifies the molecular formula NMR can do things MS can not 100 s of possible structures per molecular formula potential false positives 1D 1 H HSQC HMMB 13C Further reduction of potential wrong passes

15 New: Bruker Fusion-SV 1.1 one unified result HRAM-MS and NMR data Details shared projects info in a nutshell

16 Bruker Fusion-SV 1.1: Workbench accurate mass and isotopic pattern information automated analysis and assignment of NMR data

17 New: Bruker Fusion-SV 1.1 Automatic analysis of combined 1D 1 H, HSQC, HMBC and 1D 13 C data for Automatic processing of NUS data (HSQC, HMBC) Spectra interpretation easily understandable 13 C assignment HMBC correlations

18 A week in the life of Brian Brian the resident NMR expert with academic background: free TopSpin processing SW worked with polymers where the new SampleCase heated keeps samples in automation liquid and hot can not be the expert on everything but TopSpin s new Experiment Selector helps to make choices uses the next generation SampleJet temperature control, for combined automation of bio- and chemistry samples applies SmartDriveNMR which automatically provides his customers with the optimal set of optimized experiments delivers pre-interpreted spectra by CMC-assist, which now also provides potency against an internal standard acquires NMR data for chemists which they can easily get auto-analyzed along with HRAM-MS by Fusion-SV 1.1. The chance of wrong passes is greatly reduced by using a multitude of NMR data, including HSQC, 13 C and HMBC information

19 A week in the life of Brian Brian the resident NMR expert But, what about all the open access NMR users? Nope! Where are they? Doesn t he have to run off to all the open access labs on the entire site?

20 And that is because of the new, all purpose routine, cryogen free, bench-top, 400MHz high resolution NMR system that could also deliver 600 MHz CryoProbe performance and even delivers HPLC-MS results And it is actually installed at Novartis, Basel!

21 Too good to be true! There must be strings attached! and, that s actually the case not really a string, but rather a tube Lab2Lab a sample tub system Lab2Lab sender Sample buffer Sample router HPLC MS systems NMR systems

22 Researcher submits analysis sample at the lab-bench Sample submitted in standard lab ware (no NMR tube handling etc.) Same interface for NMR or LC-MS Just asks the system the question, like: verify this structure within 15 minutes After minutes, the researcher gets a mail with the results lab2lab scheduling system will select the next available instrument SmartDriveNMR will select and run the optimal experiments for the given time and problem

23 Innovation with Integrity Thanks for your attention and come see us for demos, discusions and beers Copyright 2011 Bruker Corporation. Corporation. All rights reserved. All rights reserved.

24 Novartis chose lab2ab, because Researchers always have the ideal spectrometer on the lab-bench... Efficient instrument use and minimal spectrometer idle-time Flexibility in lab-space / office-space planning Centralized analytical facilities with trouble-free service access Ensures access to the latest technology for everyone connected

25 Bruker Fusion-SV: Structure Search searching for a certain substructure within the whole structure database

26 Bruker Fusion-SV: Unique Solution for SV full integration of complementary HRAM-MS and NMR data for significantly increased specificity, robustness and throughput of SV easily useable also for non-experts fully automated data analysis proprietary NMR auto-analysis algorithms based on human logic emulation unique Smart Formula for mass accuracy and True Isotopic Pattern (TIP) Bruker FUSION-SV coalesces NMR data with HRAM-MS data and yields a combined result

27 Kim s full verification She wants to be sure, not to file the wrong structure as a drug candidate Variety of quality data is needed to minimize the chance for false positive results MW C 20 H 22 NO 4 number of non-distinguishable structures / isomers for a molecule with ca. 500 Da number of possible molecular formulae 5ppm mass accuracy number of isomer structures in 2ppm mass accuracy PubChem for given molecular formula 1ppm mass accuracy nominal HRAM-MS mass verifies only the is not molecular able to formula rule out 1000s of potentially false positives still several 100 isomers that cannot be ruled out (potential false positives)

28 Kim s full verification She wants to be sure, not to file the wrong structure as a drug candidate Variety of quality data is needed to minimize the chance for false positive results MW number of non-distinguishable structures / isomers for a molecule with ca. 500 Da C 20 H 22 NO 4 number of non-distinguishable isomers = possible false positives 1 H NMR still leaves many potential isomers that cannot be distinguished Additional NMR experiments add more certainty

29 A week in the life of Brian Brian Works in a hypothetical pharma company / university Runs the NMR service lab Is the resident NMR expert in the organization Has a solid NMR background with focus on material science

30 New: Bruker Fusion-SV 1.1 Fully automatic analysis solution for HRAM-MS and NMR structure verification (SV) NMR HRAM-MS structure centered workflow oriented network embedded made for chemists

31 At university Brian worked on polymer NMR The NEW SampleCase heated 24 samples up to 125 C Individually temperature controlled and adjustable Academia now benefits from Free TopSpin 3.5 processing SW! Download from website Get it at ENC on a memory stick

Produktivitätswerkzeuge für die NMR

Produktivitätswerkzeuge für die NMR Produktivitätswerkzeuge für die NMR Till Kühn VP Applications Development Benutzertagung Karlsruhe November 2016 Innovation with Integrity A week in the life of Brian Brian Works in a hypothetical pharma

More information

NMR Solutions for drug discovery

NMR Solutions for drug discovery NMR Solutions for drug discovery Dr. Matteo Pennestri London, UK Bruker Users Meeting Innovation with Integrity The principle of Fragment Based Screening from efficient fragments to Drug candidates Fragment

More information

Fragment-based drug discovery

Fragment-based drug discovery Fragment-based drug discovery Dr. Till Kühn VP Applications Development MRS, Bruker BioSpion User s meeting, Brussels, November 2016 Innovation with Integrity The principle of Fragment Based Screening

More information

La RMN quantitative appliquée aux petites molécules

La RMN quantitative appliquée aux petites molécules La RMN quantitative appliquée aux petites molécules Fabrice Moriaud - Applications Development - Fällanden 30ème Réunion d Utilisateurs RMN Bruker December 9, 2016 1 Covered in this presentation Quantification

More information

Natural Products. Innovation with Integrity. High Performance NMR Solutions for Analysis NMR

Natural Products. Innovation with Integrity. High Performance NMR Solutions for Analysis NMR Natural Products High Performance NMR Solutions for Analysis Innovation with Integrity NMR NMR Spectroscopy Continuous advancement in Bruker s NMR technology allows researchers to push the boundaries for

More information

Application Note 12: Fully Automated Compound Screening and Verification Using Spinsolve and MestReNova

Application Note 12: Fully Automated Compound Screening and Verification Using Spinsolve and MestReNova Application Note : Fully Automated Compound Screening and Verification Using Spinsolve and MestReNova Paul Bowyer, Magritek, Inc. and Mark Dixon, Mestrelab Sample screening to verify the identity or integrity

More information

Tools for Structure Elucidation

Tools for Structure Elucidation Innovation with Integrity Tools for Structure Elucidation Sandra Groscurth Workflow in Natural Product Research Organism Natural Products Extraction Activity Assay Characterization of Unknown Structures

More information

Everyday NMR. Innovation with Integrity. Why infer when you can be sure? NMR

Everyday NMR. Innovation with Integrity. Why infer when you can be sure? NMR Everyday NMR Why infer when you can be sure? Innovation with Integrity NMR Only NMR gives you definitive answers, on your terms. Over the past half-century, scientists have used nuclear magnetic resonance

More information

Handling 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 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 information

Analytical Roche Benefits and Hurdles of ACD Software. Josef Schneider ACD/Labs Symposium on Laboratory Intelligence Jun 19-20, 2013

Analytical Roche Benefits and Hurdles of ACD Software. Josef Schneider ACD/Labs Symposium on Laboratory Intelligence Jun 19-20, 2013 Analytical Chemistry @ Roche Benefits and Hurdles of ACD Software Josef Schneider ACD/Labs Symposium on Laboratory Intelligence Jun 19-20, 2013 Drug Discovery "Making discoveries that matter" MedChem,

More information

Perseverance. Experimentation. Knowledge.

Perseverance. Experimentation. Knowledge. 2410 Intuition. Perseverance. Experimentation. Knowledge. All are critical elements of the formula leading to breakthroughs in chemical development. Today s process chemists face increasing pressure to

More information

Mnova Software Tools for Fragment-Based Drug Discovery

Mnova Software Tools for Fragment-Based Drug Discovery Mnova Software Tools for Fragment-Based Drug Discovery Chen Peng, PhD, VP of Business Development, US & China Mestrelab Research SL San Diego, CA chen.peng@mestrelab.com 858.736.4563 Agenda Brief intro

More information

Compounding insights Thermo Scientific Compound Discoverer Software

Compounding insights Thermo Scientific Compound Discoverer Software Compounding insights Thermo Scientific Compound Discoverer Software Integrated, complete, toolset solves small-molecule analysis challenges Thermo Scientific Orbitrap mass spectrometers produce information-rich

More information

WALKUP LC/MS FOR PHARMACEUTICAL R&D

WALKUP 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 information

Probes and Applications News. Dr. Amy Freund SMASH Torey Pines Hilton, La Jolla, CA Sunday, September 11, 2016

Probes and Applications News. Dr. Amy Freund SMASH Torey Pines Hilton, La Jolla, CA Sunday, September 11, 2016 Probes and Applications News Dr. Amy Freund SMASH Torey Pines Hilton, La Jolla, CA Sunday, September 11, 2016 What s New & What s Cool Let s Start with Probes! CryoProbe Portfolio He cooled CryoProbes

More information

Pulsar. Delivering NMR to your benchtop

Pulsar. Delivering NMR to your benchtop Pulsar NMR Delivering NMR to your benchtop Pulsar TM NMR for your laboratory The Pulsar TM NMR spectrometer from Oxford Instruments delivers affordable, high performance NMR spectroscopy into the laboratory

More information

MassHunter Software Overview

MassHunter 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 information

CONFOCHECK. Innovation with Integrity. Infrared Protein Analysis FT-IR

CONFOCHECK. Innovation with Integrity. Infrared Protein Analysis FT-IR CONFOCHECK Infrared Protein Analysis Innovation with Integrity FT-IR CONFOCHECK: FT-IR System for Protein Analytics FT-IR Protein Analysis Infrared spectroscopy measures molecular vibrations due to the

More information

Automated, High- Throughput Data Processing & Quantification: Illustrated by a series of Non-Steroidal Anti-Inflammatory Drugs (NSAIDs)

Automated, High- Throughput Data Processing & Quantification: Illustrated by a series of Non-Steroidal Anti-Inflammatory Drugs (NSAIDs) Automated, High- Throughput Data Processing & Quantification: Illustrated by a series of Non-Steroidal Anti-Inflammatory Drugs (NSAIDs) Automatic Data Processing Mnova offers a number of listeners that

More information

2D NMR: HMBC Assignments and Publishing NMR Data Using MNova

2D NMR: HMBC Assignments and Publishing NMR Data Using MNova Homework 10 Chem 636, Fall 2014 due at the beginning of lab Nov 18-20 updated 10 Nov 2014 (cgf) 2D NMR: HMBC Assignments and Publishing NMR Data Using MNova Use Artemis (Av-400) or Callisto (Av-500) for

More information

FORENSIC TOXICOLOGY SCREENING APPLICATION SOLUTION

FORENSIC TOXICOLOGY SCREENING APPLICATION SOLUTION FORENSIC TOXICOLOGY SCREENING APPLICATION SOLUTION A purpose-built collection of the best-inclass components for forensic toxicology Whether you re challenged to present reliable and secure forensic sample

More information

Operation of the Bruker 400 JB Stothers NMR Facility Department of Chemistry Western University

Operation of the Bruker 400 JB Stothers NMR Facility Department of Chemistry Western University Operation of the Bruker 400 JB Stothers NMR Facility Department of Chemistry Western University 1. INTRODUCTION...3 1.1. Overview of the Bruker 400 NMR Spectrometer...3 1.2. Overview of Software... 3 1.2.1.

More information

MassHunter TOF/QTOF Users Meeting

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 information

SEAMLESS INTEGRATION OF MASS DETECTION INTO THE UV CHROMATOGRAPHIC WORKFLOW

SEAMLESS INTEGRATION OF MASS DETECTION INTO THE UV CHROMATOGRAPHIC WORKFLOW SEAMLESS INTEGRATION OF MASS DETECTION INTO THE UV CHROMATOGRAPHIC WORKFLOW Paula Hong, John Van Antwerp, and Patricia McConville Waters Corporation, Milford, MA, USA Historically UV detection has been

More information

QuantumMCA QuantumNaI QuantumGe QuantumGold

QuantumMCA QuantumNaI QuantumGe QuantumGold QuantumMCA QuantumNaI QuantumGe QuantumGold Berkeley Nucleonics Corporation (San Rafael, CA) and Princeton Gamma Tech (Princeton, NJ) have partnered to offer gamma spectroscopy with either germanium or

More information

Experience the most powerful benchtop NMR spectrometer

Experience the most powerful benchtop NMR spectrometer Experience the most powerful benchtop NMR spectrometer Outstanding Features Highest field strength (80 MHz) Largest chemical shift spread Highest sensitivity Superb Resolution (0.5 Hz/20 Hz) Multi-nuclear

More information

Application 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 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 information

All 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 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 information

cobas 8000 modular analyzer series Intelligent LabPower

cobas 8000 modular analyzer series Intelligent LabPower cobas 8000 modular analyzer series Introducing the cobas 8000 modular analyzer series Because demanding jobs require intelligent and powerful solutions The cobas 8000 modular analyzer series is the latest

More information

Key Words Q Exactive, Accela, MetQuest, Mass Frontier, Drug Discovery

Key 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 information

SPEED AND ACCURACY TO DRUG DEVELOPMENT

SPEED AND ACCURACY TO DRUG DEVELOPMENT HOW qnmr BRINGS SPEED ND CCURCY TO DRUG DEVELOPMENT INTRODUCTION The total cost of bringing a drug to market is now estimated at about $2.5 billion 1, and the pressure to advance new drugs faster is greater

More information

Reaxys Medicinal Chemistry Fact Sheet

Reaxys Medicinal Chemistry Fact Sheet R&D SOLUTIONS FOR PHARMA & LIFE SCIENCES Reaxys Medicinal Chemistry Fact Sheet Essential data for lead identification and optimization Reaxys Medicinal Chemistry empowers early discovery in drug development

More information

ABI 3200 Q TRAP LC/MS/MS System

ABI 3200 Q TRAP LC/MS/MS System www.ietltd.com Proudly serving laboratories worldwide since 1979 CALL 001.847.913.0777 ABI 3200 Q TRAP LC/MS/MS System The advantages of an ion trap and the performance of a triple quad. All in one system.

More information

ACD/Labs Software Impurity Resolution Management. Presented by Peter Russell

ACD/Labs Software Impurity Resolution Management. Presented by Peter Russell ACD/Labs Software Impurity Resolution Management Presented by Peter Russell Impurity Resolution Process Chemists Method Development Specialists Toxicology Groups Stability Groups Analytical Chemists 7/8/2016

More information

An automated synthesis programme for drug discovery

An automated synthesis programme for drug discovery An automated synthesis programme for drug discovery Automation has revolutionised the way that organic synthesis is performed in the research laboratory. Dr James Harness, Bohdan Automation Inc Combinatorial

More information

Multi-residue analysis of pesticides by GC-HRMS

Multi-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 information

Tips & Tricks around temperature

Tips & Tricks around temperature Tips & Tricks around temperature 40. NMR Benutzertagung 2016 Karlsruhe Frank Schumann Bruker BioSpin AG, Schweiz Innovation with Integrity Temperature in NMR NMR experiments are sensitive to small changes

More information

Tutorial. Getting started. Sample to Insight. March 31, 2016

Tutorial. Getting started. Sample to Insight. March 31, 2016 Getting started March 31, 2016 Sample to Insight CLC bio, a QIAGEN Company Silkeborgvej 2 Prismet 8000 Aarhus C Denmark Telephone: +45 70 22 32 44 www.clcbio.com support-clcbio@qiagen.com Getting started

More information

ESPRIT Feature. Innovation with Integrity. Particle detection and chemical classification EDS

ESPRIT Feature. Innovation with Integrity. Particle detection and chemical classification EDS ESPRIT Feature Particle detection and chemical classification Innovation with Integrity EDS Fast and Comprehensive Feature Analysis Based on the speed and accuracy of the QUANTAX EDS system with its powerful

More information

In-Solution Digestion: Multi-Plate v1.0 Quick Start Guide

In-Solution Digestion: Multi-Plate v1.0 Quick Start Guide In-Solution Digestion: Multi-Plate v1.0 Quick Start Guide This guide is for users who have been trained in the proper use of the AssayMAP Bravo Platform and understand the safety guidelines in the Bravo

More information

microtof-q III Innovation with Integrity The bench-mark in accurate mass LC-MS/MS ESI-Qq-TOF

microtof-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 information

STEM Research Literacy

STEM Research Literacy STEM Research Literacy Are We Adequately Preparing Our STEM Graduates for Positions in Laboratory Research in Academia and Industry? Graeme Whitley Agenda What Prompted This? Wiley Science Solutions Wiley

More information

Introduction to Chemoinformatics and Drug Discovery

Introduction to Chemoinformatics and Drug Discovery Introduction to Chemoinformatics and Drug Discovery Irene Kouskoumvekaki Associate Professor February 15 th, 2013 The Chemical Space There are atoms and space. Everything else is opinion. Democritus (ca.

More information

Test Method Development and Validation as Pertaining to Microtrac Particle Size Measuring Instruments

Test Method Development and Validation as Pertaining to Microtrac Particle Size Measuring Instruments Test Method Development and Validation as Pertaining to Microtrac Particle Size Measuring Instruments Philip E. Plantz, PhD Application Note SL AN 17 Rev B Provided By: Microtrac, Inc. Particle Size Measuring

More information

profileanalysis Innovation with Integrity Quickly pinpointing and identifying potential biomarkers in Proteomics and Metabolomics research

profileanalysis 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 information

Measurement & Analytics Measurement made easy. MB3600-CH70 FT-NIR polyol analyzer Pre-calibrated for OH value determination

Measurement & Analytics Measurement made easy. MB3600-CH70 FT-NIR polyol analyzer Pre-calibrated for OH value determination Measurement & Analytics Measurement made easy MB3600-CH70 FT-NIR polyol analyzer Pre-calibrated for OH value determination Adapted for polyols and polyurethanes applications The MB3600-CH70 Polyol Analyzer

More information

Introducing New Technology for Liquid Handling Quality Assurance

Introducing New Technology for Liquid Handling Quality Assurance Introducing New Technology for Liquid Handling Quality Assurance Bill Gigante and John Bradshaw Ph.D. Tutorial Topics Product overview Real world example Compound Management Technology Operation Maintenance

More information

NMR Thermometer. Variable Temperature Control Using the 2H Lock System of AVANCE III HD Spectrometers User Manual Version 002

NMR Thermometer. Variable Temperature Control Using the 2H Lock System of AVANCE III HD Spectrometers User Manual Version 002 NMR Thermometer Variable Temperature Control Using the 2H Lock System of AVANCE III HD Spectrometers User Manual Version 002 Innovation with Integrity NMR Copyright by Bruker Corporation All rights reserved.

More information

Implementing ACD/Automation Server Processing with Micro Flow-Injection and Open-Access NMR

Implementing ACD/Automation Server Processing with Micro Flow-Injection and Open-Access NMR Implementing ACD/Automation Server Processing with Micro Flow-Injection and Open-Access NMR Steve Hollis Amgen Inc. Cambridge, MA March 23, 2014 1 Overview Amgen has been using ACD/Labs software as the

More information

DivCalc: A Utility for Diversity Analysis and Compound Sampling

DivCalc: A Utility for Diversity Analysis and Compound Sampling Molecules 2002, 7, 657-661 molecules ISSN 1420-3049 http://www.mdpi.org DivCalc: A Utility for Diversity Analysis and Compound Sampling Rajeev Gangal* SciNova Informatics, 161 Madhumanjiri Apartments,

More information

for XPS surface analysis

for XPS surface analysis Thermo Scientific Avantage XPS Software Powerful instrument operation and data processing for XPS surface analysis Avantage Software Atomic Concentration (%) 100 The premier software for surface analysis

More information

BASIC NMR HANDBOOK Written by M. A. Eastman Copyright 1997, 2001, 2013, 2015, 2018

BASIC NMR HANDBOOK Written by M. A. Eastman Copyright 1997, 2001, 2013, 2015, 2018 BASIC NMR HANDBOOK Written by M. A. Eastman Copyright 1997, 2001, 2013, 2015, 2018 Basic NMR Handbook Table of Contents: Preface ii viii PART 1 Chapter 1: Introduction to NMR 1 Why Study NMR? 1 The Magnetic

More information

Translational Biomarker Core

Translational Biomarker Core Translational Biomarker Core Instrumentation Thermo Scientific TSQ Quantum Triple Quadrupole Mass Spectrometers. There are two TSQ Quantum Ultra AM instruments available in the TBC. The TSQ Quantum Ultra

More information

Introduction. OntoChem

Introduction. OntoChem Introduction ntochem Providing drug discovery knowledge & small molecules... Supporting the task of medicinal chemistry Allows selecting best possible small molecule starting point From target to leads

More information

SS. Trinità Hospital. Borgomanero, Italy. Dr. Anna Tinivella, Director of Diagnostics Department

SS. Trinità Hospital. Borgomanero, Italy. Dr. Anna Tinivella, Director of Diagnostics Department SS. Trinità Hospital Borgomanero, Italy Dr. Anna Tinivella, Director of Diagnostics Department Consolidating laboratory services at three regional hospitals in Italy seemed like an almost impossible task,

More information

Supporting Information. Labeled Ligand Displacement: Extending NMR-based Screening of Protein Targets

Supporting Information. Labeled Ligand Displacement: Extending NMR-based Screening of Protein Targets Supporting Information Labeled Ligand Displacement: Extending NMR-based Screening of Protein Targets Steven L. Swann, Danying Song, Chaohong Sun, Philip J. Hajduk, and Andrew M. Petros Global Pharmaceutical

More information

Forecast.io Driver. Installation and Usage Guide. Revision: 1.0 Date: Tuesday, May 20, 2014 Authors: Alan Chow

Forecast.io Driver. Installation and Usage Guide. Revision: 1.0 Date: Tuesday, May 20, 2014 Authors: Alan Chow Forecast.io Driver Installation and Usage Guide Revision: 1.0 Date: Tuesday, May 20, 2014 Authors: Alan Chow Contents Overview... 2 Features... 3 Usage Scenarios... 4 Change Log... 4 Disclaimer... 4 Driver

More information

PesticideScreener. Innovation with Integrity. Comprehensive Pesticide Screening and Quantitation UHR-TOF MS

PesticideScreener. 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 information

Application 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 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 information

Agilent TOF Screening & Impurity Profiling Julie Cichelli, PhD LC/MS Small Molecule Workshop Dec 6, 2012

Agilent 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 information

The shortest path to chemistry data and literature

The shortest path to chemistry data and literature R&D SOLUTIONS Reaxys Fact Sheet The shortest path to chemistry data and literature Designed to support the full range of chemistry research, including pharmaceutical development, environmental health &

More information

110 Lowell Rd Hudson, NH USA Tel:

110 Lowell Rd Hudson, NH USA Tel: 110 Lowell Rd Hudson, NH 03051 USA Tel: 603-886-8400 www.teledyneleemanlabs.com Product Descriptions and Offerings Teledyne Leeman Labs is a leading innovator of analytical instrumentation for elemental

More information

New Approaches to the Development of GC/MS Selected Ion Monitoring Acquisition and Quantitation Methods Technique/Technology

New Approaches to the Development of GC/MS Selected Ion Monitoring Acquisition and Quantitation Methods Technique/Technology New Approaches to the Development of GC/MS Selected Ion Monitoring Acquisition and Quantitation Methods Technique/Technology Gas Chromatography/Mass Spectrometry Author Harry Prest 1601 California Avenue

More information

Reaxys Pipeline Pilot Components Installation and User Guide

Reaxys Pipeline Pilot Components Installation and User Guide 1 1 Reaxys Pipeline Pilot components for Pipeline Pilot 9.5 Reaxys Pipeline Pilot Components Installation and User Guide Version 1.0 2 Introduction The Reaxys and Reaxys Medicinal Chemistry Application

More information

all suspects Identify Thermo Scientific Extractables & Leachables Workflow Unknown impurity identification and quantification workflows for:

all suspects Identify Thermo Scientific Extractables & Leachables Workflow Unknown impurity identification and quantification workflows for: Thermo Scientific Extractables & Leachables Workflow Identify all suspects Unknown impurity identification and quantification workflows for: Pharmaceutical, packaging and contact-closure materials Food

More information

Finnigan LCQ Advantage MAX

Finnigan 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 information

Using MnovaScreen to Process, Analyze and Report Ligand-Protein Binding Spectra for Fragment-based Lead Design

Using MnovaScreen to Process, Analyze and Report Ligand-Protein Binding Spectra for Fragment-based Lead Design September 2014 Using MnovaScreen to Process, Analyze and Report Ligand-Protein Binding Spectra for Fragment-based Lead Design Dr Manuel Perez Senior VP - Mestrelab 1996: A research project in University

More information

Solid State NMR News. Sebastian Wegner, Bruker BioSpin GmbH, Rheinstetten, Germany 40. Deutsches NMR Meeting

Solid State NMR News. Sebastian Wegner, Bruker BioSpin GmbH, Rheinstetten, Germany 40. Deutsches NMR Meeting Solid State NMR News Sebastian Wegner, Bruker BioSpin GmbH, Rheinstetten, Germany 40. Deutsches NMR Meeting Solid State NMR News Solid State DNP NMR 111 khz MAS NMR Adaptor kit for Varian and Chemagnetics

More information

Chemically Intelligent Experiment Data Management

Chemically Intelligent Experiment Data Management Chemically Intelligent Experiment Data Management Offering tools specifically designed to optimize the workflow of synthetic, medicinal, process and analytical chemists, the E-WorkBook Suite delivers a

More information

250/- 100/- 400/- 1000/- 1500/- D 2 O Exchange 300/- 150/- 400/- 1100/- 2000/- 13 C, DEPT, 19F or

250/- 100/- 400/- 1000/- 1500/- D 2 O Exchange 300/- 150/- 400/- 1100/- 2000/- 13 C, DEPT, 19F or Savitribai Phule Pune 500 MHz NMR Analysis Service (Sample to be prepared by user in required solvent) Govt. institute 1 H (All only for CDCl 3 )* 250/- 100/- 400/- 1000/- 1500/- D 2 O Exchange 300/- 150/-

More information

10/18/2006. Biotage A Life Science Technology Company

10/18/2006. Biotage A Life Science Technology Company 10/18/2006 Biotage A Life Science Technology Company About Biotage Headquartered in Uppsala, Sweden Three Centers of Excellence Uppsala, Sweden Research & Development Charlottesville VA, U.S.A. Instrument

More information

Welcome! Course 7: Concepts for LC-MS

Welcome! 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 information

The Use of the ACQUITY QDa Detector for a Selective, Sensitive, and Robust Quantitative Method for a Potential Genotoxic Impurity

The Use of the ACQUITY QDa Detector for a Selective, Sensitive, and Robust Quantitative Method for a Potential Genotoxic Impurity The Use of the ACQUITY QDa Detector for a Selective, Sensitive, and Robust Quantitative Method for a Potential Genotoxic Impurity Janet Hammond Waters Corporation, Wilmslow, UK APPLICATION BENEFITS High

More information

Stephen McDonald and Mark D. Wrona Waters Corporation, Milford, MA, USA INT RO DU C T ION. Batch-from-Structure Analysis WAT E R S SO LU T IONS

Stephen McDonald and Mark D. Wrona Waters Corporation, Milford, MA, USA INT RO DU C T ION. Batch-from-Structure Analysis WAT E R S SO LU T IONS Chemical Intelligence in UNIFI: Enhancing in-silico Decision Making to Provide Confident and Accurate Results for Metabolite Identification Experiments Stephen McDonald and Mark D. Wrona Waters Corporation,

More information

Identification and Characterization of an Isolated Impurity Fraction: Analysis of an Unknown Degradant Found in Quetiapine Fumarate

Identification and Characterization of an Isolated Impurity Fraction: Analysis of an Unknown Degradant Found in Quetiapine Fumarate Identification and Characterization of an Isolated Impurity Fraction: Analysis of an Unknown Degradant Found in Quetiapine Fumarate Michael D. Jones, Xiang Jin Song, Robert S. Plumb, Peter J. Lee, and

More information

The LSD Software. A tool for the structure determination of small molecules. Jean-Marc Nuzillard. Cargèse, 2013, March 23 th

The LSD Software. A tool for the structure determination of small molecules. Jean-Marc Nuzillard. Cargèse, 2013, March 23 th The LSD Software A tool for the structure determination of small molecules Jean-Marc Nuzillard University of Reims-Champagne-Ardenne Molecular Chemistry Institute Cargèse, 2013, March 23 th Small Molecules

More information

Benchtop NMR Combined with GC/MS Confirms Identity of Forensic Case Sample

Benchtop NMR Combined with GC/MS Confirms Identity of Forensic Case Sample APPLICATION NOTE Benchtop NMR Combined with GC/MS Confirms Identity of Forensic Case Sample No. AN52889 Authors: Dean Antic, Ph.D., Thermo Fisher Scientific, San Jose, CA, USA WanLi Wei, Senior Engineer,

More information

Cerno Application Note Extending the Limits of Mass Spectrometry

Cerno Application Note Extending the Limits of Mass Spectrometry Creation of Accurate Mass Library for NIST Database Search Novel MS calibration has been shown to enable accurate mass and elemental composition determination on quadrupole GC/MS systems for either molecular

More information

Introduction. Chapter 1. Learning Objectives

Introduction. Chapter 1. Learning Objectives Chapter 1 Introduction Learning Objectives To understand the need to interface liquid chromatography and mass spectrometry. To understand the requirements of an interface between liquid chromatography

More information

Simple Use Compact and Robust Fast and Efficient

Simple Use Compact and Robust Fast and Efficient INFECTIOUS DISEASES Simple Use Minimal hands on time Intuitive operator interface and touchscreen Simpli fies training and day-to-day operation Primary sample tubes, aliquot tubes and cups No reagent handling:

More information

FRAGMENT SCREENING IN LEAD DISCOVERY BY WEAK AFFINITY CHROMATOGRAPHY (WAC )

FRAGMENT SCREENING IN LEAD DISCOVERY BY WEAK AFFINITY CHROMATOGRAPHY (WAC ) FRAGMENT SCREENING IN LEAD DISCOVERY BY WEAK AFFINITY CHROMATOGRAPHY (WAC ) SARomics Biostructures AB & Red Glead Discovery AB Medicon Village, Lund, Sweden Fragment-based lead discovery The basic idea:

More information

Chemists are from Mars, Biologists from Venus. Originally published 7th November 2006

Chemists are from Mars, Biologists from Venus. Originally published 7th November 2006 Chemists are from Mars, Biologists from Venus Originally published 7th November 2006 Chemists are from Mars, Biologists from Venus Andrew Lemon and Ted Hawkins, The Edge Software Consultancy Ltd Abstract

More information

CSD. CSD-Enterprise. Access the CSD and ALL CCDC application software

CSD. CSD-Enterprise. Access the CSD and ALL CCDC application software CSD CSD-Enterprise Access the CSD and ALL CCDC application software CSD-Enterprise brings it all: access to the Cambridge Structural Database (CSD), the world s comprehensive and up-to-date database of

More information

GAS CHROMATOGRAPHY MASS SPECTROMETRY. Pre-Lab Questions

GAS 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 information

Dr. OligoTM DNA / RNA / OLIGO SYNTHESIZERS

Dr. OligoTM DNA / RNA / OLIGO SYNTHESIZERS Dr. OligoTM DNA / RNA / OLIGO SYNTHESIZERS High Throughput Oligo Synthesis Synthesize Cleave Deprotect Desalt Elute Dr. Oligo TM The Dr. Oligo TM High Throughput Oligo Synthesizer is available in four

More information

TargetScreener. Innovation with Integrity. A Comprehensive Screening Solution for Forensic Toxicology UHR-TOF MS

TargetScreener. 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 information

Automated, intelligent sample preparation: Integration of the ESI prepfast Auto-dilution System with the Thermo Scientific icap 7400 ICP-OES

Automated, intelligent sample preparation: Integration of the ESI prepfast Auto-dilution System with the Thermo Scientific icap 7400 ICP-OES TECHNICAL NOTE 43252 Automated, intelligent sample preparation: Integration of the ESI prepfast Auto-dilution System with the Thermo Scientific icap 7400 ICP-OES Keywords Auto-dilution, Intelligent dilution,

More information

Metabolomics 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 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 information

Analytical data, the web, and standards for unified laboratory informatics databases

Analytical data, the web, and standards for unified laboratory informatics databases Analytical data, the web, and standards for unified laboratory informatics databases Presented By Patrick D. Wheeler & Graham A. McGibbon ACS San Diego 16 March, 2016 Sources Process, Analyze Interfaces,

More information

Achieve confident synthesis control with the Thermo Scientific ISQ EC single quadrupole mass spectrometer

Achieve confident synthesis control with the Thermo Scientific ISQ EC single quadrupole mass spectrometer APPLICATION NOTE 72385 Achieve confident synthesis control with the Thermo Scientific ISQ EC single quadrupole mass spectrometer Authors Stephan Meding, Katherine Lovejoy, Martin Ruehl Thermo Fisher Scientific,

More information

Application Note. Edgar Naegele. Abstract

Application 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 information

The fastest compact NMR spectrometer. spectrometer has superb sensitivity and the performance to provide useful results immediately.

The fastest compact NMR spectrometer. spectrometer has superb sensitivity and the performance to provide useful results immediately. Spins lvetm www..com www..com/spinsolve The fastest compact NMR spectrometer Introducing the Magritek Spinsolve NMR Spectrometer, a revolutionary analytical instrument. For the first time chemists can

More information

Overview. Introduction. André Schreiber AB SCIEX Concord, Ontario (Canada)

Overview. 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 information

Introducing a Bioinformatics Similarity Search Solution

Introducing a Bioinformatics Similarity Search Solution Introducing a Bioinformatics Similarity Search Solution 1 Page About the APU 3 The APU as a Driver of Similarity Search 3 Similarity Search in Bioinformatics 3 POC: GSI Joins Forces with the Weizmann Institute

More information

Rapid Application Development using InforSense Open Workflow and Daylight Technologies Deliver Discovery Value

Rapid Application Development using InforSense Open Workflow and Daylight Technologies Deliver Discovery Value Rapid Application Development using InforSense Open Workflow and Daylight Technologies Deliver Discovery Value Anthony Arvanites Daylight User Group Meeting March 10, 2005 Outline 1. Company Introduction

More information

ProMass Deconvolution User Training. Novatia LLC January, 2013

ProMass 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 information

Dock Ligands from a 2D Molecule Sketch

Dock Ligands from a 2D Molecule Sketch Dock Ligands from a 2D Molecule Sketch March 31, 2016 Sample to Insight CLC bio, a QIAGEN Company Silkeborgvej 2 Prismet 8000 Aarhus C Denmark Telephone: +45 70 22 32 44 www.clcbio.com support-clcbio@qiagen.com

More information

Intermediates. THF Solutions. Expanded Tetrahydrofuran Offer for Pharma Customers in Europe

Intermediates. THF Solutions. Expanded Tetrahydrofuran Offer for Pharma Customers in Europe Intermediates THF Solutions Expanded Tetrahydrofuran Offer for Pharma Customers in Europe BASF We create chemistry About BASF At BASF, we create chemistry and have been doing so for 150 years. Our portfolio

More information

OF ALL THE CHEMISTRY RELATED SOFTWARE

OF ALL THE CHEMISTRY RELATED SOFTWARE ChemBioOffice Ultra 2010 - A Great Benefit for Academia by Josh Kocher, Illinois State University OF ALL THE CHEMISTRY RELATED SOFTWARE that I have used in both an industrial and academic setting, ChemBioOffice

More information

Non Uniform Sampling in Routine 2D Correlation Experiments

Non Uniform Sampling in Routine 2D Correlation Experiments Analytical and Imaging Solutions for Advanced R&D Non Uniform Sampling in Routine 2D Correlation Experiments NUCLEAR MAGNETIC RESONANCE INTRODUCTION Data obtained from two-dimensional NMR experiments is

More information