UNIFI - Targeted and Untargeted Screening MS Software

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1 UNIFI - Targeted and Untargeted Screening MS Software Dr David Hardy Senior Product Manager Mass Spectrometry Software 2011 Waters Corporation 1

2 Waters System Solutions - Available with UNIFI Biopharmaceutical An analytical platform for UPLC/MS biotherapeutic analysis Deployable across unregulated and GxP laboratories Regulated Bioanalysis The most sensitive LC/MS system Designed to meet the most challenging regulatory needs Workflow focused to provide maximum results Xevo G2 Tof (MS and MS E ) ACQUITY UPLC H-Class Bio and H-Class Variants Xevo TQ-S, Xevo TQ ACQUITY UPLC I-Class 2011 Waters Corporation 2

3 UNIFI Accurate Mass Screening The next phase of UNIFI will target accurate mass screening Forensic toxicology Food and environmental (pesticides) Objective Create an accurate mass screening solution for a routine environment o Better results (< FP, < FN) Requires improved peak detection Better use of confirmatory criteria Utilisation of MS E o Simplified workflow o Quantitative o Support for non/semi-targeted analysis 2011 Waters Corporation 3

4 Accurate Mass Screening A System Solution A complete system solution for accurate mass screening based upon: QuanTof MS analyser o Xevo G2 Tof o Xevo G2 QTof UPLC Technology o ACQUITY I-Class. o Separation chemistries UNIFI Application Software o Methods o Report templates and support 2011 Waters Corporation 4

5 Utilising the Component Approach 2011 Waters Corporation 6

6 What are components? Components are a way of simplifying and organising complex data into groups which relate to the same chemical entity Each component contains a wealth of analytical information: Mass, retention time, isotopic, fragments (MS E ), adducts, drift time, multiply charged, multimers and more. Components can be utilised for: Targeted analysis Non / semi-targeted analysis 2011 Waters Corporation 7

7 Peak Detection Algorithm Standardised on the Apex Peak detection algorithm How does it work? An 2Identify Compute nd real ideal Derivative peak -parameter centroid Find apex The same routine is applied in all available dimensions Peak detection will utilise all available CPUs GPU 2011 Waters Corporation 8

8 The Component Approach ID Mass RT Area Isotopes Fragments Adducts MS (Na) RT 1 (Na) UV I RT (Na) ELSD High Low m/z m/z I The components can now be analysed RT RT MS E The software organises the data across all channels Components Peak detection can span simplifies multiple channels the data of data into components 2011 Waters Corporation 9

9 Data Workflow Raw Data {Simplify} Peak Detection Peak List {Organise} Isotopes, adducts, fragments (MS E ), charge states, multimers Components {Analyse} Application Software 2011 Waters Corporation 10

10 Targeted Analysis 2011 Waters Corporation 11

11 Building the Questions When screening for a target the analyst is asking Does the data contain Compound X? With information from the UNIFI Scientific Library we can translate this in to: Can we find the precursor? o C 11 H 13 NO 4 o FW : Does the sample contain Compound X? At a retention time of 2.31 minutes? Can we find any confirmatory fragment information? o C 9 H 10 O 3 o FW : This can be expanded to include any other confirmatory conditions: Is there any isotopic evidence to confirm this identification? Can we compare against a library spectrum? 2011 Waters Corporation 12

12 Building the Questions When screening for a target the analyst is asking? Does the data contain Compound X? This can be expressed as a series of simple building blocks: Precursor Formula C 11 H 12 NO 4 and Retention Time 2.31 minutes and MS E Fragment C 9 H 10 O 3 with Isotopic Match Observed vs Theoretical Created to provide the maximum confidence in the identification of the target Can be run within a method or ad-hoc 2011 Waters Corporation 13

13 Example Accurate Mass Screening Accurate Mass Screening Components Data Targets Precursor Formula Exact Mass Scientific Library Target Library Adducts Biotransformations Instrumental Transformations Retention Time Unidentified Components MS E Fragments Exact Mass Identified Targets Discover (ad-hoc) Isotopic Filter Quantification 2011 Waters Corporation 14

14 Review Indentified Targets 2011 Waters Corporation 15

15 Review Identified Targets 2011 Waters Corporation 16

16 Built in Limits and Filters 2011 Waters Corporation 17

17 Built in Limits and Filters 2011 Waters Corporation 18

18 Built in Limits and Filters 2011 Waters Corporation 19

19 Target Quantitation 2011 Waters Corporation 20

20 Non / Semi-Targeted Analysis Unidentified Components Discover (ad-hoc) 2011 Waters Corporation 21

21 Target the unknown of interest Ad-hoc Analysis The examples so far have described a method based approach, but since we have the components we can ask questions in an ad-hoc fashion. For example: Which components contain chlorine? Which components contain an alkene loss? Or we could ask Which components contain chlorine AND an alkene loss? Components Data Ad-hoc Chlorine Filter (isotopic info) AND Alkane Filter (loss of 28) Filtered Components 2011 Waters Corporation 22

22 Neutral Loss and Fragment Filters - Target Structural Motifs 2011 Waters Corporation 23

23 Neutral Loss and Fragment Filters - Target Structural Motifs 2011 Waters Corporation 24

24 Identify the filtered unknown ChemSpider, MassFragment Waters Corporation 25

25 Retained MassLynx Usability 2011 Waters Corporation 26

26 Summary Applications toolset and tailored workflows An integrated system solution Acquires, analyzes, reports, and manages chromatography and mass spectrometry data in a single software platform Minimizes training required, improves data sharing Fresh, intuitive user interface Engineered simplicity Industry leading security and compliance readiness Ready for the regulated laboratory Scalable, open architecture A system solution that can grow as your needs grow 2011 Waters Corporation 27

27 Thank you 2011 Waters Corporation 28