Intelligent NMR productivity tools
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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
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