Automate Method Development & Follow QbD Principles | ACD/AutoChrom
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Automate Method Development via Direct LC/MS & LC/UV Instrument Operation

Ensure an Optimal Method Development Strategy that Follows QbD Principles

Achieve optimal LC/MS and LC/UV separations using ACD/AutoChrom, the software package that facilitates logical method development through Quality by Design (QbD) principles.

Get better methods in less time by selecting a superior starting point and performing intelligent optimization

The QbD approach of AutoChrom® provides multivariate optimization, systematic coverage of the design of experiment (DoE) space, and robustness modeling throughout the method development process.

  • Use AutoChrom to enable a rational, stepwise method development workflow that follows QbD principles
    Use AutoChrom to enable a rational, stepwise method development workflow that follows QbD principles
  • Plan a comprehensive method development strategy, and automatically generate a corresponding list of screening experiments
    Plan a comprehensive method development strategy, and automatically generate a corresponding list of screening experiments
  • Simulate a resolution map of the entire DoE space, and model chromatograms across a wide range of separation datasets
    Simulate a resolution map of the entire DoE space, and model chromatograms across a wide range of separation datasets

Select Your Preferred Level of Method Development Automation

Use AutoChrom Online to directly send parameters to Agilent ChemStation & Waters Empower systems, or supply datasets manually for all other instruments using AutoChrom Offline
Use AutoChrom Online to directly send parameters to Agilent ChemStation & Waters Empower systems, or supply datasets manually for all other instruments using AutoChrom Offline

Two versions of the software are available:

  1. AutoChrom Offline includes all method development features to ensure efficient design of high-quality, robust separations
  2. AutoChrom Online combines these method development tools with the ability to directly operate Agilent ChemStation and Waters Empower instruments

  3. Define all separation parameters within AutoChrom Online, and the software:
    • Directs the instrument to execute the experiments
    • Guides data processing and interpretation
    • Suggests the next experiment to perform (if a better separation can be achieved by incorporating additional data points)

Whether with instrument operation (Online) or without (Offline), AutoChrom significantly reduces the time it takes to develop new methods.

LC Systems Supported by AutoChrom

ACD/AutoChrom is compatible with Agilent® ChemStation™ and Waters™ Empower™ 2 and 3 software and the following hardware for each:

Agilent LC Systems Sopported by ACD/AutoChrom
ACD/AutoChrom is compatible with Agilent ChemStation software and the following hardware:
Pumps 1100/1200 Quaternary Pump with Degasser G1354A (equivalent to G1311A+G1322A)
1100/1200 Binary Pump (solvent selection option) G1312A (option #031)
1200 Binary Pump SL (solvent selection option) G1312B (option #031)
1290 Infinity Binary Pump G4220A, G4220B
1290 Infinity Quaternary Pump G4204A
Column/Value Organization 1100/1200 Column Thermostat
(column selection option = 2pos/6port valve)
G1316A (option #056)
1200 Column Thermostat SL
(column selection option = 2pos/6port valve)
G1316B (option #056)
1200 Column Thermostat SL+
(column selection option = 2pos/6port or 8pos/9port or 6pos/14port valve)
G1316C (option #056/058)
Injection Systems 1100/1200 Autosampler G1313A
1100/1200 Thermostated Autosampler G1329A*
1100/1200 Well-plate Autosampler G1367A
1200 High Performance Autosampler SL G1367C
1200 Autosampler SL G1329B
1200 High Performance Autosampler SL+ G1367D
Detectors 1100/1200 Diode Array Detector G1315B
1200 SL Diode Array Detector G1315C
1200 Variable Wavelength Detector SL G1314B
1290 Infinity Diode Array Detector G4212A, G4212B
MS Detectors Quadrupole LC/MS system G1946, G1956
Quadrupole LC/MS system (fast scanning) G6140A
Agilent Single Quad Superior Line LC/MS G6130A
Infinity Lab LC/MSD G6125B/C
Infinity Lab LC/MSD XT G6135B/C
Valves 1100/1200 6PS (Column Selection) Valve G1159A
1100/1200 12PS/13PT (Solvent Selection) Valve G1160A
Agilent 1290 Infinity Series LC Method Development Solution Infinity Quaternary 1200 bar pump G420A
1290 Thermostatted Column Compartment (TCC)
(6 position 14 port 1200 bar column valve)
G1316C
G4234B
12 position, 13 port solvent selection valve G1160A
Diode Array Detector G4212A
Single Quadrupole Mass Spectrometer G6140
High Pressure Auto-sampler G4226A
ChemStation Software Rev. B.02.01, B.03.01, B.04.01, B.04.02, B.04.03  
Rev. C.01.04  
Open Lab C v.1.04  
Open Lab Rev. C.01.07
Open Lab Rev. C.01.08
Open Lab Rev. C.01.09
Agilent 1290 Infinity II
LC System
1290 Infinity II High Speed Pump G7120A
1290 Infinity II Flexible  Pump G7104A
1290 Infinity II Multisampler G7167B
1290 Infinity II Vialsampler (with or without Integrated Column Compartment : G7130A) G7129B
1290 Infinity II Multicolumn Thermostat (with and without 8 position/18 port column selection valve) G7116B
1290 Infinity II Diode Array Detector G7117B
1290 Infinity II Diode Array Detector FS G7117A
1290 Infinity II Variable Wavelength Detector G7114B
1260 Infinity II Vialsampler (with or without Integrated Columns Compartment: G7130A) G7129A/C
1260 Infinity II Binary Pump G7112B
1260 Infinity II Quaternary Pump G7111A/B
1260 Infinity II Flexible Pump G7104C
1260 Infinity II Multicolumn Thermostat (with or without 4 position/10 port column selection valve) G7116A
1260 Infinity II Diode Array Detector G7117A/C
1260 Infinity II Variable Wavelength Detector G7114A

† Not tested yet
‡ Not tested online yet

Waters LC Systems Sopported by ACD/AutoChrom
ACD/AutoChrom is compatible with Waters Empower 2 and 3 Software, and the following hardware:
Alliance HPLC System Alliance chromatographic system (with Column Heater/Cooler) W2690/5
Waters 3100 Mass Detector W3100
Waters 2996 PDA Detector W2996
Waters 996 PDA Detector 996 PDA
Waters 2998 PDA Detector W2998
Rheodyne Solvent Selector connected to W2690/5 or W3100  
ACQUITY UPLC System Acquity UPLC Binary Solvent Manager ACQ-BSM
Acquity UPLC Column Manager ACQ-CM
Acquity UPLC Sample Manager ACQ-SM
Acquity UPLC PDA Detector/Extended Wavelength PDA Detector ACQ-PDA
Acquity UPLC SQ Detector ACQ-SQD
Acquity UPLC TQ Detector ACQ-TQD
Acquity UPLC QDa Detector ACQ-QDA
Acquity UPLC SQ Detector 2 ACQ-SQD2
Acquity UPLC TUV Detector ACQ-TUV
ACQUITY UPLC H-Class System Acquity UPLC H-Class Sample manager (Flow Through Needle) ACQ-FTN
Acquity UPLC H-Class Quaternary Solvent Manager ACQ-QSM
Acquity UPLC Auxiliary Column Manager  ACQ-CM-AUX
Rheodyne Solvent Selector connected to ACQ-CM, ACQ-BSM, ACQ-SQD or ACQ-TQD  
Alternative detectors † Acquity 2996 PDA Detector ACQ-2996
Acquity UPLC FLR Detector ACQ-FLR
Acquity UPLC ELS Detector ACQ-ELSD
Waters 2420 ELS Detector W2420
Waters 2424 ELS Detector W2424
Acquity UPLC RI Detector ACQ-RI
Waters 2465 EC Detector W2465
Waters 2475 FLR Detector W2475
Waters 2489 UV/Vis Detector W2489
Waters 2414 Refractive Index Detector
Empower 2 Software Personal Installations: Feature Release 4 (PDA only)  
Personal Installations: Feature Release 5  
Workgroup/Enterprise Installations  
Empower 3 Software Personal/Workgroup/Enterprise Installations  
ACQUITY Arc System ‡ ACQUITY UHPLC Sample Manager FTN-R
- Sample Manager
- Column Heater (3 columns)
- Column Selector Valve (3 positions)
ACQ-rFTN
ACQUITY UHPLC Quaternary Solvent Manager-R
- Solvent Selector (6 positions) at pump channel D
ACQ-rQSM

† Not tested yet
‡ Not tested online yet

Key Features of AutoChrom

  • Screen a variety of separation conditions to select the best scenario
  • Optimize multiple parameters easily (solvent ratio, pH, gradient, temperature), providing user guidance if desired
  • Perform robustness studies by varying key parameters to assess final method quality
  • Streamline manual UV and MS peak matching by tracking all relevant components algorithmically between runs
  • Store successful methods in a fully searchable database
  • Communicate directly with Agilent ChemStation & OpenLab ChemStation or Waters Empower 2 & 3 instruments using AutoChrom Online
Use AutoChrom to algorithmically track all peaks between runs
Use AutoChrom to algorithmically track all peaks between runs

Additional Features to Streamline Method Development & Data Analysis

Method Set-Up & Simulation

  • Define starting conditions using the following tools:
    • Column selection
    • pH selection
    • Buffer suggestion
  • Configure instrumental column, buffer, and solvent info, and design a method development strategy
  • Select the best result from screening experiments for the following parameters:
    • Column
    • Mobile phase (buffer/pH)
    • Solvents
  • Improve pH and solvent ratio, and further optimize gradient and temperature
  • Specify method success criteria, such as resolution, retention factor, and run time
  • Use AutoChrom Online to automatically generate and execute experiments that follow QbD principles for the following instruments:
    • Agilent ChemStation and Agilent OpenLab ChemStation edition
    • Waters Empower 2 and 3 software
  • Use AutoChrom Offline to perform the same workflow for other instruments (ex. MassLynx, Shimadzu, etc.) by manually inputting method development data
  • Store the final method in a searchable database to help colleagues select future experiment starting points more efficiently
Identify the most orthogonal columns from both vendor and user-generated column lists
Compare columns visually according to radar graphs of the six Tanaka parameters.
Identify the most orthogonal columns from both vendor and user-generated column lists.

Compare columns visually according to radar graphs of the six Tanaka parameters.
Calculate the most suitable pH values for separations based on target structures
Calculate the most suitable pH values for separations based on target structures

Robustness Evaluation

Evaluate robustness by performing iterative experiments that further explore the most suitable areas of the resolution map
Evaluate robustness by performing iterative experiments that further explore the most suitable areas of the resolution map
  • Automatically generate a list of iterative experiments derived from the method of interest
  • Readily assess many robustness variable including flow rate, temperature, gradient, pH, buffer concentration, and solvent ratio
  • Evaluate experimental conditions through built-in integration with JMP statistical software

Data Interpretation

  • Import LC/UV & LC/MS data from most major instrument vendors
  • Employ intelligent peak detection for single traces and hyphenated data
  • Algorithmically match peaks between injections, or between runs, based on UV/MS spectral similarity
  • Simplify data processing by defining known target compounds, increasing peak assignment efficiency
ACD/Labs software is compatible with a broad range of instrument vendors and formats
ACD/Labs software is compatible with a broad range of instrument vendors and formats

Project Management

Use the AutoChrom dashboard view to systematically oversee separations
Use the AutoChrom dashboard view to systematically oversee separations
Model chromatograms to visualize the resolution of all relevant peaks, including the designated critical pair
Model chromatograms to visualize the resolution of all relevant peaks, including the designated critical pair
  • Use the dashboard overview to easily manage your projects
  • Review or reprocess data from both individual injections and groups of data
  • Expand the table of experiments to quickly view a hierarchy of samples examined and injections performed
  • Select or optimize the best method for composite chromatograms that include all peaks from all subsamples
  • Store experimental and modeled data in one place, to efficiently review the rationale behind your experiments
  • View reconstructed chromatograms and UV or MS spectra alongside peak tables
  • Automatically save all files with chemical structures and processing results
  • Focus on peaks of interest while retaining the information of the full dataset

Databasing

  • Build a database of in-house methods, complete with method parameters, chromatograms, and chemical structures
  • Store database results containing live links to the original project and its data
  • Effortlessly share databases to build an organizational repository of chromatographic knowledge
  • Retrieve previous separation methods from available datasets:
    • Perform a simple structure, substructure, or structure similarity search of the database to retrieve methods for similar compounds
    • Search database(s) by method parameters, retention time, or other user data
Easily save methods to a database, and then improve method development efficiency by starting with a previously stored method
Easily save methods to a database, and then improve method development efficiency by starting with a previously stored method

AutoChrom Resources

How to Streamline Method Development: Column Selection

Watch this excerpt from our webinar - 'Achieve CHROMpliance: A 3-Step Strategy for Rational Method Development'
Play

How to Streamline Method Development: pH Selection

Watch this excerpt from our webinar - 'Achieve CHROMpliance: A 3-Step Strategy for Rational Method Development'
Play

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This webinar highlights how software can provide a systematic and exhaustive approach towards method development with as much or as little expert intervention as desired. We will introduce you to tools and strategies that will help you achieve robust methods following quality by design (QbD) principles.
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This webinar highlights how ACD/Labs' software solutions for method optimization enable a 3-step strategy for rational method development that achieves CHROMpliance.
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Read about how AutoChrom supported high quality, consistent separations, and helped finalize a method in 2 days that the Dow AgroSciences team had spent months trying to optimize.
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Learn about how implementation of AutoChrom at Janssen Pharmaceuticals enabled an 80% reduction in method development time and 25-fold increase in method quality.
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