Lab Informatics - NuGenesis SDMS interfaced with Compound QC Web App for Chemical Biology Library Production - David J. Howe

What is aView? ,[object Object],[object Object],[object Object]

What CB Processes are Controlled? ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

Mother Tube Sort Samples to Purify or Discard Samples in Screening Set DOS Library Production All Compound Samples DOS Intermediate QCs Sample QCs CBIP Collector SDMS LC-MS PP aView Directory Structure Raw LC-MS Data META Data Annotations DOS Library Production Stats Sample Reg. Dashboard RAW Data

What are the Annotations? Three Components: Component Description Use “ Purity” Semi-quantitative estimate of actual purity, based on peak area% Can be used to compare samples or drive logic of CBIP Tools Summary Assessment ,[object Object],[object Object],[object Object],Drives logic of CBIP tools (Comments) Allows capture of relevant details regarding summary assessment Allows review of chemist’s key decision making considerations behind summary assessments

What is “Purity” in aView? ,[object Object]

Was the Target Mass (Compound) Found? ,[object Object],[object Object]

Summary Assessment Matrix ,[object Object],[object Object],LC-MS Insufficient Re-run/Re-integrate Re-run (Acidic) Re-run (Basic) Re-run (Solvent Front) Re-integrate DOS Library Production: Complete Incomplete (Re-subject) Compound Selection: Accept Purify (<40%) Reject Incorrect Structure Analytical Sample Terminal Non-Terminal

aView & DOS Library Production ,[object Object],[object Object],[object Object],[object Object],[object Object]

aView & DOS Intermediate QC Analytical Method OK? Analytical Processing OK? Complete Incomplete Re-run LC-MS Insufficient Incorrect Structure Re-integrate

aView & Compound Registration Inform Compound Registration Dashboard

aView & Sample QC ,[object Object],[object Object],[object Object],[object Object],[object Object]

“ Purity” Role in Annotation – Business Rules for Sample QC Add “Other” Considerations Classify based on Purity > 70% < 40% 40%< Purity < 70% Accept Purify Reject Analytical Method OK? Analytical Processing OK? Re-run LC-MS Insufficient Incorrect Structure Re-integrate No No Yes Yes

Classify based on Purity > 70% < 40% 40%< Purity < 70% Accept Purify Reject Comment required Summary Assessment Requires Chemist’s Knowledge Analytical Method OK? Analytical Processing OK? Re-run LC-MS Insufficient Incorrect Structure Re-integrate No No Yes Yes

aView & DOS Library Production Statistics Inform Library Production Summary

aView Mechanics ,[object Object],[object Object],[object Object],[object Object],[object Object],CBIP Collector SDMS LC-MS PP aView Directory Structure Raw LC-MS Data META Data

LC-MS Data Collection Process CBIP SDMS Network File Server MassLynx Input Files Raw Data Local PC Pipleline Pilot MassLynx Local PC MassLynx Local PC Composite Purity Report (text) aView Individual “ Print” Reports (graphic) SDMS File Capture Analytical Chemist’s Input Params QC Plate Map SDMS Print Capture ,[object Object],[object Object],[object Object],[object Object],Annotation & Definitive Injection SDMS SDK Acquire Data Process Data Review Data ,[object Object],[object Object],[object Object],MassLynx Input Files CBIP Collector

MassLynx Folder Structure & File Names masslynx IB.pro ampleDB LIB_PLT_RUN#_RUN.txt LIB_PLT_RUN#_INT#_STD.txt LIB_PLT_RUN#_INT#_INT.txt *.rpt *.spl ata LIB_PLT_WELL_VIRTID_RUN#*.olp Sample Run Lists Standard Processing Lists Sample Processing Lists OpenLynx Purity Reports Sample Lists (converted from text lists above) Raw data Folders MassLynx “Project” corresponding to a given DOS Librar, LIB Folder on local instrument’s computer OpenLynx Processing parameters files

Create MassLynx sample List in Pipeline Pilot ,[object Object],[object Object],[object Object],[object Object],[object Object]

SDMS Picks Up Data from Instruments – Archive Agent Template & MetaData

CBIP Collector Picks Up MetaData from SDMS

CBIP Collector – Status States Inform Users ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

aView Reliability ,[object Object],[object Object],[object Object],[object Object],CBIP Collector SDMS LC-MS PP aView Directory Structure Raw LC-MS Data META Data

File Queue Monitoring- FileBoss ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

Storage Capacity Monitoring - LetUKnow

Error Log Monitoring - LogMeister

aView Performance ,[object Object],CBIP Collector SDMS LC-MS PP aView Directory Structure Raw LC-MS Data META Data

Adherence to Pickup Schedule – 1 Full Cycle (24 hr.) from AA Log Scheduled Pickup Time Actual Pickup Time Growing Delay Catch Up On schedule (slope = 1)

Lab Informatics - NuGenesis SDMS interfaced with Compound QC Web App for Chemical Biology Library Production - David J. Howe

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