ACD/AutoChrom—Software for Chromatographic Method Development Based on QbD Principles

Full List of Features

Method Selection & Optimization

  • Search available databases for a suitable starting point
  • Design your method development strategy, and AutoChrom will automatically generate method sequences for:
    • Agilent ChemStation and Agilent OpenLab ChemStation edition
    • Waters Empower 2 and 3 Software
  • Specify success criteria for your method
  • Update and refine strategies over the course of a project
  • Select the best result of the following screening experiments:
    • Column selection
    • Mobile phase selection
    • pH selection and optimization
    • Solvent ratio selection and optimization
  • Optimize:
    • Gradient
    • Temperature
    • Combined gradient and temperature

Study Robustness

  • Automatically generate a list of experiments around the method of interest
  • Integration with JMP statistical software—import experimental conditions
  • Inclusion of many variables including flow rate, temperature, gradient, pH, amount of buffer, and solvent ratio

Data Interpretation

  • Import LC/UV, LC/MS and UV traces associated with chromatography data from most major instrument vendors in offline mode
  • Process and collate many types of chromatographic data including:
    • LC/MS
    • LC/UV (PDA, DAD)
    • Single UV-wavelength chromatograms
  • Perform peak detection on single chromatograms
  • Automatically match peaks between injections, or between runs, based on spectral similarity for LC/UV and LC/MS datasets
  • Import (export) structures from (to) an SDfile
  • Manually assign chemical structures to peaks on your chromatogram via ACD/ChemSketch or from the table of peaks

Project Management

  • Manage your project using the dashboard overview
  • Dig down into the original data when necessary to review or reprocess
  • View a collapsible Table of Peaks which summarizes your injections
  • Manage and summarize composite samples, and visualize composite chromatograms
  • Store your experimental data and predictions in one place, to quickly understand the rationale behind your experiments
  • View chromatograms and UV-spectra or mass spectra alongside your 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
  • Share databases within your organization to build a company-wide repository of chromatographic knowledge
  • Retrieve previous separation methods from available databases:
    • Perform a simple structure, substructure, or structure similarity search of the database to retrieve methods for compounds similar to those in your sample
    • Search database(s) by method parameters, retention time, or other user data

Full List of Supported Hardware

ACD/AutoChrom for Agilent ChemStation (Online mode)

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
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
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 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

ACD/AutoChrom for Waters Empower (Online Mode)

ACD/AutoChrom is compatible with Waters Empower 2 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 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

ACD/AutoChrom Virtual Mode (Offline)

Vendor Data Format Extension Comments
Agilent Technologies 1100 Series LC/MSD Quad and Ion Trap Systems *.ms, *.yep UV, LC-UV and LC-MS
ChemStation

Rev. B.02.01, B.03.01, B.04.01, B.04.02, B.04.03,

Rev. C.01.04
*.D UV, LC-UV and LC-MS
Entire *.D folder should be used
*.ms, *.ch, *.uv
Open Lab C v.1.04 *.D UV, LC-UV and LC-MS
Entire *.D folder should be used
*.ms, *.ch, *.uv
Open Lab Rev. C.01.07 *.D UV, LC-UV and LC-MS
Entire *.D folder should be used
*.ms, *.ch, *.uv
EZChrom *.dat UV traces only.
AB SCIEX Analyst *.wiff LC-UV and LC-MS
Bruker Daltonics and Agilent Technologies Agilent or Bruker LC/MS Ion Trap *.yep LC-UC and LC-MS
Bruker Compass (accurate mass data) *.D LC-MS, LC-UV, UV

Entire *.D folder structure should be used.
Shimadzu Corporation LCMS-IT-TOF *.lcd LC-MS and LC-UV. Requires vendor software on same computer.
LCMSsolution *.qld LC-MS, LC-UV and UV traces

May require vendor software on same computer
Thermo Scientific Xcalibur *.raw LC-MS, LC-UV and UV traces
Chromeleon® 6 UV and LC-UV, via Connect to
Unidata netCDF *.cdf LC-MS, LC-UV and UV traces
Waters Corporation MassLynx *.raw LC-UV and LC-MS
Micromass OpenLynx *.rpt LC-UV and LC-MS
Empower LCUV data 1 *.arw LC-UV
Empower 2 and 3   UV, LC-UV and LC-MS traces, via Connect to.
PerkinElmer® TotalChrom™ 2 *.raw UV chromatograms via Connect to

1 Support for hyphenated data involving Diode Array Detector (DAD)
2 "Connect To"