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Webinar Series

Power Lessons in ACD/Labs Software

March 26-June 11, 2020



"Power Lessons in ACD/Labs Software" is a series of weekly webinars designed to offer our customers an engaging learning experience. Each webinar focuses on a different software (or applications of a software) and covers the best practices to optimize your working time. We will also be taking your questions about the software during these sessions.

For a complete list of all ACD/Labs Webinars, click here .

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Power Lesson

Advanced Percepta Tips & Tricks

TUESDAY, JUNE 2ND
Session 1—9:00 AM EDT | 3:00 PM CET

Session 2—10:00 AM PDT | 1:00 PM EDT

This session will include a discussion of the applicability of predictive models and using your in-house data to go beyond these limits in Percepta. Specific topics include:

  • GALAS methodology background:
    • Global and Local modeling
    • Dynamic Similarity
    • Model Applicability Domain Aspects
  • The ways to utilize in-house data within Percepta:
    • Training the empirical models
    • In-combo predictions using mechanistic models

Advanced Techniques in NMR Workbook Suite

TUESDAY, JUNE 9TH
Session 1—9:00 AM EDT | 3:00 PM CET

Session 2—10:00 AM PDT | 1:00 PM EDT

This session will discuss advanced tip and tricks for ACD/NMR Workbook Suite. Specific topics to be announced.

Tips & Tricks for ACD/Labs MetaSense and Spectrus DB

THURSDAY, JUNE 11TH
Session 1—9:00 AM EDT | 3:00 PM CET

Session 2—10:00 AM PDT | 1:00 PM EDT

This session will discuss metabolite identification and biotrans databases in ACD/Labs MetaSense and Spectrus DB. Specific topics to be announced.

Previously Recorded Sessions

All recorded sessions are available to current software users in our Customer Portal.

ACD/Spectrus Processor for Chemists—NMR Data Handling

In this session on Spectrus Processor we will discuss the following topics:

  • Interface Overview
  • Importing Data and Structures
  • Processing NMR Spectra
    • Manual processing
    • Semi-automated processing, structure
    • Assignment and verification
    • Generating multiplet reports
  • Viewing Data in Series
  • Creating Reports

ACD/NMR Predictors

In this session on NMR Predictors we will discuss the following topics:

  • Predicting (C and H) NMR spectrum of a single structure
  • Understanding the calculation protocol and prediction method (HOSE, Neural Net)
  • Adjusting parameters including prediction solvent and frequency
  • Predicting for a mixture of components and setting component ratios
  • Overlaying predicted spectrum with experimental

Spectrus Processor for Chemists—LCMS Data Handling

In this session on Spectrus Processor we will discuss the following topics:

  • Interface overview
  • Importing Data and Structures – adjusting options, navigation
  • Peak detection—manual and automatic
    • Assigning structures to peaks
    • Averaging MS across a peak
    • Extracting a mass chromatogram
    • Formula generator
    • Spectrum simulator
    • Mass difference tool
  • Creating Reports

Spectrus Processor for Chemists—Chromatographic Data Handling

In this session on Spectrus Processor we will discuss the following topics:

  • Interface overview
  • Importing Data and Structures—adjusting preprocessing options, navigation
  • Peak detection—manual and automatic
    • Assigning structures to peaks
  • Creating Reports
  • Viewing data in series
  • Creating Reports

PhysChem Predictions with Percepta®

This session will give an overview predicting physicochemical properties on the ACD/Labs Percepta Platform. Topics include:

  • Interface
  • Importing, drawing structure
  • Viewing prediction results for the various modules (LogP, pKa, LogD, Aqueous Solubility)
  • Predicting for multiple structures (by importing an SDfile
  • Saving / Importing projects
  • Reporting results

1D and 2D NMR Data Processing Capabilities for NMR Experts

This session on NMR Workbook Suite will provide an overview of the software interface with a focus on processing capabilities for your data. Topics include:

  • Interface Overview
  • Importing data
  • Creating a project
  • Processing data using NMR Sync
  • Adjusting processing results
  • Reporting results

Advanced MS Processing Capabilities for MS Experts

This session on MS Workbook Suite will provide an overview of the software interface with a focus on advanced processing capabilities for your data. Topics include:

  • Data Import
  • Processing
    • Setting mass accuracy
    • Average MS across peak
    • Extract Mass
    • Attach structures
    • IntelliXtract – componentization
    • IntelliTarget – target component identification
    • IXCR – automated componentization and library search for xCMS
    • Handling MSn data
    • AutoAssignment
  • Reporting
  • Update to ACD/Spectrus DB

Databasing Analytical Data

This session will give an overview of managing your data in Spectrus DB. Topics include:

  • Interface Overview
  • Views – Default, Tile, Table, Customizing view
  • Searching by Structure, Substructure, text, spectral data
  • Working with lists to filter results
  • Searching multiple record sets simultaneously
  • Viewing Search results
  • Reporting results

Advanced Tools for Method Development Part 1

This session is part 1 of a series discussing advanced tools for method development using ACD/Labs chromatography software solutions. Topics include:

  • Leveraging organizational chromatographic data
    • Building a database
    • Searching a database
  • Identifying an ideal starting point for method development
    • Select pH of experiment withpH Selection
    • Use Column Comparison tool to find similar or different columns
    • Identify orthogonal columns using Column Selector

Advanced Tools for Method Development Part 2

This session is part 2 of a series discussing advanced tools for method development using ACD/Labs chromatography software solutions. Topics include:

  • Evaluating Screening Data
    • Compare screening data and select the best run for optimization using Selection Mode
  • Introduction to Method 1D and 2D Optimization
    • Transferring processed data to LC Simulator
    • Specifying Suitability Limits
    • Finding optimal conditions
    • Evaluating results (Resolution and Suitability Limits Map)

Chemical Structure Drawing and Nomenclature

This session discussed chemical structure drawing and nomenclature using ACD/ChemSketch and ACD/Name.

  • ChemSketch Overview
    • Button/toolbar layout
    • Document vs page navigation
    • Configuring the drawing area
  • Structure Mode
    • Manually drawing structures
    • Using ACD/Dictionary
    • User-defined templates
    • Modifying and styling structures
  • Draw Mode
    • Basic shapes
    • Grouping items
    • Aligning content
  • Name
    • Chemist version vs. Full version
    • Name from structure
    • Structure to Name

NMR Data Handling

In this session on Spectrus Processor we will discuss the following topics:

  • Interface Overview
  • Importing Data and Structures
  • Processing NMR Spectra
    • Manual processing
    • Semi-automated processing, structure
    • Assignment and verification
    • Generating multiplet reports
  • Viewing Data in Series
  • Creating Reports

ACD/Structure Elucidator Suite

This session on Structure Elucidator will discuss several topics including:

  • Interface Overview and difference between NMR Workbook Suite and Structure Elucidator
  • Using a known fragment from starting material to solve an unknown
  • De novo elucidation using NMR and a MF
  • Database search of PubChem using 1H NMR

ACD/Spectrus Processor for Optical and Curve Techniques (UV, IR, TGA, DSC, XRPD, Raman)

This session on Spectrus Processor will discuss several topics including:

  • Interface Overview
  • Importing Data and Structures – adjusting options, navigation
  • Processing Data
    • Manual processing
    • Semi-automated processing, structure assignment and verification
  • Viewing data and results
  • Creating Reports

ACD/NMR Predictors

In this session on NMR Predictors we will discuss the following topics:

  • Predicting (C and H) NMR spectrum of a single structure
  • Understanding the calculation protocol and prediction method (HOSE, Neural Net)
  • Adjusting parameters including prediction solvent and frequency
  • Predicting for a mixture of components and setting component ratios
  • Overlaying predicted spectrum with experimental

Spectrus DB: Enterprise Solutions for R&D

This session will highlight how the Spectrus Enterprise Platform has been implemented in different ways by customers to solve many R&D challenges. We will discuss workflow solutions based on commercially-off-the-shelf (COTS) products, and COTS products with automation and/or configuration/customization.

  • Analytical Data Management solutions for:
    • Single analytical techniques
    • Multiple analytical techniques
  • Data management solutions based on the Spectrus Enterprise Platform:
    • Automated Structure Verification (ASV) by NMR
    • Salt screening and preformulations
    • CMC decision support for product development
    • Metabolite Identification