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AutoChrom®

Method Development Software for the Chromatography Expert

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AutoChrom® Overview

Develop Chromatographic Methods in Less Time

ACD/AutoChrom helps experts develop chromatographic separations using QbD principles. It uses a workflow-based structure to streamline and track a project so you can:

  • Begin with reasonable starting conditions and columns
  • Define a strategy and implement it with help from software wizards and assistants
  • Automatically run experiments for screening and optimization
  • Model your separation in 1D, 2D, or 3D
  • Document the reasons for your decisions and database your projects for future learning
Benefits

Method-Development Tools and Project Management

Take a strategic approach

  • Start your project by predicting compound properties and building a development strategy
  • Work through the steps logically and move closer to optimization with every experiment

Manage your project from start to documentation

  • Document your decisions for data integrity
  • Store the workflow alongside the experimental data and solutions
  • Upload everything to a searchable database so your team can find it again

Automate screening and optimization trials

  • Walk away, and AutoChrom Online will run your experiments automatically according to your strategy

Find optimal conditions by simulation

  • Optimize your separation in 1D, 2D, or 3D with color-coded resolution and suitability maps

Algorithmically track peaks between runs

  • Track a compound across multiple chromatograms by UV or MS spectra, with help from AutoChrom’s algorithms

Reduce unnecessary experiments

  • Cut down on experiments and development time with simulation and computer-assisted modeling

View your project from the dashboard. See the workflow strategy, the specific experimental steps, and your instrument configuration.

Optimize your separations in 1, 2, or 3D.

Find the best pH by predicting logD for each pH. Work within the green regions and avoid the red.

Peak tracking can get messy. Our peak-matching algorithm makes tracking UV and MS peaks easier.

How (dis)similar are your columns? Use the Column Selector and pick the right columns with the help of radar graphs.

Reduce experiments by simulating chromatograms to see how the separation will look under new conditions.

How it Works

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Customer Reviews
“Reliability, robustness, and lifetimes of methods have improved, and at the same time we have reduced the loss of interpretation information and expensive retesting of samples…the QbD approach to method development aided by ACD/AutoChrom provides return on investment within a short time.”

Rudy Sneyers
Janssen Pharmaceuticals

“We had spent several months developing a method without successfully resolving a critical pair of peaks. Using the software we managed to generate a method that resolved those peaks in less than 48 hours.”

Erin Gemperline
Dow AgroSciences

Product Features

Features of AutoChrom

  • Build a screening, optimization, and robustness-study workflow
    • Set parameters (solvent ratio, column, pH, gradient, temperature, and more) and levels to be screened and optimized
    • Automatically generate a corresponding list of experiments
  • Move through workflow waves with direction from workflow assistant
  • Automatically execute experiments from AutoChrom by connecting to Agilent ChemStation, Agilent OpenLab ChemStation Edition, and Waters Empower 2 & 3
    Is my hardware compatible?
  • Get suggestions for the next experiment to perform when necessary

Modelling

  • Simulate a resolution map of the entire DoE space in 1D, 2D, or 3D
    • Customize equations for the best fit—linear, polynomial, inverse, or logarithmic
    • View color-coded and interactive resolution maps
    • Rotate maps and zoom in; scroll through slices of 3D maps and break out into interactive, interlinked 2D plots for a finer view
  • See simulated chromatograms to view how compounds will separate under modeled conditions
  • Evaluate modeling accuracy by comparing experimental and modeled results
    • See overlay of color-coded chromatograms
    • Auto-generate goodness-of-fit plot
    • Poor retention-time matches are immediately flagged in red

Separation Optimization

  • Optimize key LC separation parameters, including pH, temperature, gradient, solvent ratio, and flow rate
    • Optimize combinations of parameters using 2D and 3D models
    • Define your own suitability criteria for run time, retention factor, and resolution, to get a separation that fits your needs
  • Optimize composite chromatograms containing all peaks from multiple samples (e.g., different time points of a degradation study), so your method works for all intended purposes
  • Visualize the suitability criteria across the design space using the suitability-limits map
  • Edit the gradient plot and see the simulated chromatogram update in real-time

Retention-Time Prediction

  • Calculate prediction equation given several compounds separated experimentally
  • Predict retention times of new compounds under the same conditions (from behavior of structurally similar molecules)
  • Transfer your data automatically with AutoChrom Online, or import and analyze data from many different instrument vendors
    Review the list of supported formats
  • Use the Processing Wizard to speed up processing
  • Assign chemical structures to peaks in your chromatograms
  • Employ intelligent peak detection
  • Correct peak picking and integration with manual tools as needed
  • Correct baseline and deconvolute unresolved peaks
  • Track peaks between chromatographic runs using UV or MS spectra
    • Define known target compounds to increase peak-assignment efficiency
  • Automatically generate a list of iterative experiments for robustness testing
    • Vary parameters including flow rate, temperature, gradient, pH, buffer concentration, and solvent ratio
  • Evaluate experimental conditions through built-in integration with JMP statistical software
  • Predict pKa and logD (at any pH) from compound structure
  • Graph logD and percent ionization vs. pH to find the best pH for development
    • See ‘good’ vs. ‘bad’ pH regions on color-coded plot
  • Estimate the pH of common buffers using the pH calculator
  • Look up Tanaka parameters of common columns
  • Calculate similarity factor between columns
    • Adjust similarity calculation with customizable weights for each Tanaka parameter
  • Find the most dissimilar columns from a user-defined list for column screening
  • Find the most similar column to any given column for column replacement
  • Visually compare columns on radar graphs and dendrograms
  • Manage your projects from the dashboard overview
  • View reconstructed UV and MS spectra alongside peak tables
  • Use interlinked windows to focus on peaks of interest while retaining information from the full dataset
  • Store successful methods in searchable and sharable databases
    • Keep experimental and modeled data in one place for easy review
    • Save raw data alongside chemical structures and processing results
  • Search databased methods by compound structures, retention time, column, method details, and more
  • Create reports in a few clicks to document your method-development project
    • Include development-strategy diagram, screening results, optimization results, structure assignments, method parameters, peak tables, annotations, and/or chromatograms
    • Modify the report template to suit your needs
  • Expand your analytical understanding by viewing data from different techniques side-by-side
  • Import data from NMR, MS, IR, and more
    Review the list of supported formats
  • Analyze data:
    • NMR: Fourier transform, calibrate, peak pick, integrate, and analyze multiplets
    • MS: Generate XICs, confirm molecular formulas, and screen spectra against spectral libraries
    • Optical techniques: Correct baselines, pick peaks, and smooth
  • Automate routine processing workflows
Deployment/Integration Options

AutoChrom Online vs. AutoChrom Offline

AutoChrom Online integrates with selected chromatography data systems (CDSs) to automatically run your experiments from your design—no manual copying of parameters needed.

AutoChrom Offline works with any instrument you might have. Get full access to all of AutoChrom’s method-development tools, while manually transferring your experiment parameters to your CDS.

With or without direct instrument control, AutoChrom significantly reduces the time it takes to develop new methods.

Compatible with All Your Instruments and Techniques

  • JEOL
See All Supported Formats
More Reasons to Use AutoChrom

Why Take a Software-Assisted Approach to Method Development?

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Avoid the uncertainty of undirected, one-trial-at-a-time method development. By making a plan from the beginning, you reduce the chances of wandering the design space aimlessly and missing optima. Software can help by connecting your development strategy to actual experiments, then directly running those experiments and turning the data into a model for optimization. The project-management features will also help you document your choices for data integrity and justifiable decisions.

What's New!

What's New in AutoChrom v2024

  • Optimize the solvent ratio when the strong phase can be represented as a mixture of two predefined solvents (either pure or a mixture)
  • Execute experiments with OpenLab CDS 2.8
  • Improved visualization of Resolution and Suitability Maps with consistent coloring for failed calculations

Read the Full List of What’s New

Learn More about AutoChrom
Webinars

Extract the Value Locked in Your CDS

Watch our webinar on Chromatography Data Systems (CDSs) and learn how to unlock the wealth of data from your CDS.
Blog

Sustainable Analytical Labs: Software for Greener Chromatography

Discover how sustainable chromatography can reduce the environmental impact of analytical labs by applying the 12 Principles of Green Chemistry. Learn about strategies for minimizing solvent use, enhancing energy efficiency, and utilizing predictive software tools to foster eco-friendly practices while maintaining accuracy and efficiency in research.
Webinars

Practical Applications of ICH Q14 Principles to Execute Digital Method Development

A.M. Smith, ACD/Labs

Watch our webinar to learn more about what ICH Q14 guidelines entail and how AutoChrom® can help implement these principles.
Blog

Implement ICH Q14 Guidelines More Easily with Method Development Software

Method development software, AutoChrom®, can help implement elements of the ICH Q14 guidelines. AutoChrom streamlines method development and helps you create robust methods faster. Tools and features within the software align with specific elements of the analytical procedure lifecycle.
Presentations

In Silico Modeling for QbD Method Development and Optimization

A. Dabo, GSK

A method development case study detailing decision steps that resulted in a robust and efficient method reached with the assistance of AutoChrom. 
Presentations

Data Management and Prediction to Support High Throughput Purification

J. Wang, Merck

This presentation covers how managing data more efficiently is helping Merck’s HT purification group support discovery chemistry with fast results for next-step decisions.
Blog

Improve Chromatographic Separations: Consider Mobile Phase pH & Analyte pKa

Chromatography aims to separate an analyte mixture into sharp, symmetrical, and well-resolved peaks for quantitative and qualitative analysis. To do this, it is crucial to understand ionization and the ionic form(s) of analytes at a given pH. The use of predictive software tools allows quick selection of optimal conditions and helps build robustness into methods from the start.

eBooks

4 Software Strategies to Master Method Development

How ACD/Labs Enables More Robust, Efficient Separations With the increasingly challenging demands confronted by separation scientists on their expertise, resources,…
Podcasts

Smart Chromatography and Method Development

Chromatography is a powerful and flexible technique at all stages of chemistry research. Learn why an effective chromatographic method is critical.
Presentations

Mass Spectrometry and Chromatography Software Solutions for Impurity Workflows

A. Smith, ACD/Labs

This presentation explores how software can improve the accuracy and efficiency of GC, LC, and MS.
Podcasts

Setting the Standard: Impact of Method Standardization in Chromatography

What do a racecar and an LC/MS system have in common? They’re both sophisticated machines whose performance must be measured by applicable standards.
Blog

Recoloring chromatographic resolution maps for science and accessibility: a how-to guide

Using different color schemes in your chromatographic resolution maps can help you to see important distinctions in your data, make your figures viewable by a wider audience, and generally make your reports look more attractive. Read on as Charis Lam provides three examples of how you can customize the coloring of your resolution maps.
Webinars

Introducing a New Technique to Enable Chromatographic Separation Using Computer-assisted Modelling

I. Haidar Ahmad, Merck

Imad Haidar Ahmad and colleagues at Merck present multifactorial peak crossover (MPC)—a new technique to quickly isolate peaks of interest.
Webinars

LC Method Development IV: Manage Your Method Development from Start to Finish

J. Hogbin, ACD/Labs

In LC Method Development I to III, we covered the key points of method development: figuring out the project purpose,…
Webinars

LC Method Development III: Method Optimization Principles You Should Know

J. Hogbin, ACD/Labs

Optimized LC methods give the results you need to satisfy customers, synthetic chemists, QC teams, and other end users. Compared…
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ACD/AutoChrom is compatible with Agilent ChemStation software and the following hardware:
Module Name Product Number
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 Thermostatted 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
6100 Series Single Quadrupole LC/MS System G6140A, 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
1290 Infinity Valve Drive G1170A
InfinityLab Quick Change 2-Position/6-Port Valve, 800 bar G4231A
InfinityLab Quick Change 2-Position/6-Port Valve, 1300 bar G4231C
InfinityLab Quick Change 2-Position/10-Port Valve, 800 bar G4232C
InfinityLab Quick Change 2-Position/10-Port Valve, 1300 bar G4232D
InfinityLab Quick Change 4-Position/10-Port Valve, 800 bar G4237A
InfinityLab Quick Change 6-Position/14-Port Valve, 800 bar G4234A
InfinityLab Quick Change 6-Position/14-Port Valve, 1300 bar G4234C
InfinityLab Quick Change 8-Position/18-Port Valve, 1300 bar G4239C
InfinityLab Quick Change 12-Position/13-Port Bio-Inert Valve G4235A
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
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
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

 

ACD/AutoChrom is compatible with Agilent OpenLab software and the following hardware:
Module Name Product Number
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 Thermostatted 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 6100 Series Single Quadrupole LC/MS System 6100 Series LC/MS (G6120C, G6130C)
Infinity Lab LC/MSD (G6125C)
Infinity Lab LC/MSD XT (G6135C)
Infinity Lab LC MSD iQ (6160A)
Valves 1100/1200 6PS (Column Selection) Valve G1159A
1100/1200 12PS/13PT (Solvent Selection) Valve G1160A
1290 Infinity Valve Drive G1170A
InfinityLab Quick Change 2-Position/6-Port Valve, 800 bar G4231A
InfinityLab Quick Change 2-Position/6-Port Valve, 1300 bar G4231C
InfinityLab Quick Change 2-Position/10-Port Valve, 800 bar G4232C
InfinityLab Quick Change 2-Position/10-Port Valve, 1300 bar G4232D
InfinityLab Quick Change 4-Position/10-Port Valve, 800 bar G4237A
InfinityLab Quick Change 6-Position/14-Port Valve, 800 bar G4234A
InfinityLab Quick Change 6-Position/14-Port Valve, 1300 bar G4234C
InfinityLab Quick Change 8-Position/18-Port Valve, 1300 bar G4239C
InfinityLab Quick Change 12-Position/13-Port Bio-Inert Valve G4235A
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
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
OpenLab Software OpenLab CDS 2.5, 2.6, 2.7 (Workstation, Workstation Plus, Client/Server, ECM XT)

 

ACD/AutoChrom is compatible with Waters Empower 2 and 3 software, and the following hardware:
Module Name Product Number
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-SM, 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