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

Transcription

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

2 Impurity Resolution Process Chemists Method Development Specialists Toxicology Groups Stability Groups Analytical Chemists 7/8/2016 Advanced Chemistry Development, Inc. (ACD/Labs) 2

3 Information is not joined-up Excel ELN LIMS Documents Lab notebooks Brain of scientists Descriptive data Discrete values Documents Structures Reaction schema Chromatography Spectroscopy

4 One-and-Done Human Interpreted Analytical Data

5 Impurity Resolution Management System Process Chemists Method Development Specialists Toxicology Groups Stability Groups Analytical Chemists 7/8/2016 Advanced Chemistry Development, Inc. (ACD/Labs) 5

6 Chromatography Process Chemists Method Development Specialists Toxicology Groups Stability Groups Analytical Chemists 7/8/2016 Advanced Chemistry Development, Inc. (ACD/Labs) 6

7 Chromatography Method Development Challenge 1: Optimal Resolution 7/8/2016 Advanced Chemistry Development, Inc. (ACD/Labs) 7

8 Chromatography Method Development Challenge 1: Optimal Resolution 7/8/2016 Advanced Chemistry Development, Inc. (ACD/Labs) 8

9 Chromatography Method Development Challenge 2: Peak Matching C_12 C_13 C_16 C_1 C_15 C_3 C_4 C_11 C_19 C_5 C_6 C_9 C_14 C_2 C_18 C_8 C_ C_11 C_10 C_5 C_8 C_17 C_19 C_9 C_7 C_13 C_25 C_2 C_3 C_21 C_6 C_12 C_18 C_23 C_1 C_14 C_15 C_20 C_ /8/2016 Advanced Chemistry Development, Inc. (ACD/Labs) 9

10 Experiment Chromatography Method Development Challenge 3: Data handling and Reporting Subsample Injection Detector 7/8/2016 Advanced Chemistry Development, Inc. (ACD/Labs) 10

11 Select Strategy & Start Point Acquire Data Select Next Experiment Automatically Track Peaks between Injections Model separations, create resolution map Separation Acceptable? Robustness Create Peak Table Final Method 7/8/2016 Advanced Chemistry Development, Inc. (ACD/Labs) 11

12 Quality by Design

13 pka7.2 N NH2 N O CH 3 H 3 C O N NH 2 H 3 C O N NH 2

14 ACD/Labs Method Development Quality by Design of Experiments Automated Peak Matching. LC-MS-UV or LC-UV Robustness Automated Reporting All data stored in a searchable database

15 Impurity Method Development ROI Moderate improvements can generate significant returns. The Road to Positive Returns, McKinsey & Company 80% reduction in development time 95% reduction in cost Extensive improvements in quality of methods

16 Impurity Method Development ROI Moderate improvements can generate significant returns. The Road to Positive Returns, McKinsey & Company A paperless flow of information from raw data A high-throughput data analysis Reduction of cycle time from more than one week to less than one day

17 Analysts and Toxicologist Process Chemists Method Development Specialists Toxicology Groups Stability Groups Analytical Chemists 7/8/2016 Advanced Chemistry Development, Inc. (ACD/Labs) 17

18 Characterizing Impurities by Spectroscopy Toxicity data can be entered against the compound 7/8/2016 Advanced Chemistry Development, Inc. (ACD/Labs) 18

19 Spectral Similarity Searching 7/8/2016 Advanced Chemistry Development, Inc. (ACD/Labs) 19

20 Mixture Searching - NMR Search for components of a mixture from within databases Label components in table 7/8/2016 Advanced Chemistry Development, Inc. (ACD/Labs) 20

21 Process Chemists and Toxicology Process Chemists Method Development Specialists Toxicology Groups Stability Groups Analytical Chemists 7/8/2016 Advanced Chemistry Development, Inc. (ACD/Labs) 21

22 Process Chemist View Synthetic Route Chromatography

23 Chromatography View Mass Chromatogram UV Chromatogram Selected component

24 Analytical Chemistry View Component Spectroscopy Toxicity data

25 Benefits Improved impurity tracking and understanding from structural data Improved search ability of analytical reference data (NMR, MS, chromatographic data) Only need to elucidate an impurity once Improved knowledge management and transfer across users and groups Faster reporting A fully searchable repository of impurity and degradant knowledge Legacy knowledge to solve future problems Quick and easy access to knowledge for prompt responses to regulatory filing agencies