ACD/MS Processor

What's New

Version 10.0 to 11.0

Advancements to Fragment Assignment

• Negative ion fragmentations added
• Additional fragmentation reactions for positive ions have been added to the fragmentation rule set

Improved Ease of Use

• New shortcuts for displaying mass chromatograms
• Better synchronization of two or more data files
• Ability to dock the Table of Mass Chromatograms
• Easier to resize the Table of Mass Chromatograms
• New commands for reviewing the Table of Mass Chromatograms-Keep All Records Expanded, Keep All Records Selected, and Remember All Selected

Updates to Supported File Types

• New Shimadzu GC/MS (*.qgd) data import filter has been added
• Support for Varian *.xms data files
• Conversion of NIST SDfile libraries, including structures and mass spectra, to separate *.esp files via the MS File Splitter/Converter
• New Agilent LCMS 6000 (*.bin) import filter that supports data from Agilent 6000 series instruments

Enhancements to Ion Presence Labeling

• Specify a retention time range for ion presence labeling lists

Improved LC/UV (PDA, DAD) Data Processing

• Set the minimal wavelength for processing
• Exclude the solvent front from LC/UV data processing
• New virtual separation parameter to help resolve overlapping chromatographic components
• 2D-peak picking calculation results output to Table of Peaks
• Better quality peak picking
• Easier transfer of LC/UV data to ACD/Matrix

New Macro Commands

• Automatically display all mass chromatograms at once within the chromatogram window with new SetMCTableAllExpandedSelected command
• Average and subtract mass spectra over specific retention time ranges with new Combine command

Other New Features

• Mass column in Table of Formulae renamed Monoisotopic Mass
• New default settings for AutoAssign function
• New default display settings

Download a PDF copy of the expanded details on What's New with ACD/MS Processor, or contact your Account Manager or Distributor.

Version 9.0 to 10.0

Improved Fragment Assignment

• Neutral loss reactions added to the fragmentation rule set
• Additional ionization and fragmentation reactions have been added to the fragmentation rule set

Enhancements to Formula Generator

• Ionization parameters added to Formula Generator; output the formula for the neutral or charged form
• Generate the neutral formula from adduct ion peaks in the mass spectrum

Advancements to LC/UV (DAD, PDA) data processing

• Peak picking for LC/UV datasets
• Baseline correction for LC/UV datasets allows you to subtract the solvent background, and extract accurate UV-Vis spectra for chromatographic peaks
• Easier transfer of peak information (e.g., label, chemical structure) with the manual peak matching tool

New Chromatographic Data Support Features

• Automatic import of chromatographic parameters for MassLynx and Agilent LC/MS data Chromatographic parameters are stored in the new HPLC Parameters form, which may also be manually updated
• Export the TIC, now along with peak labels, retention times, and structures to ChromManager
• Select and label individual mass chromatogram peaks, which are now added to the Table of Peaks for the whole dataset
• Manually edit peak names in the Table of Peaks

Updates to Supported File Types:

• Improved JCAMP file support now allows import of ionization information
• Improved import of previously processed Waters MassLynx data
• New *.Wiff data import filter added to the MS File Splitter/Conversion utility
• Support for Waters Millennium LC/MS files
• Support for uniquely named Agilent and Bruker *.yep files (i.e., other names than Analysis.yep)
• Support for Thermo Xcalibur version 2.0
• Support for Waters MassLynx version 4.1
• Enhanced support of AB MDS Sciex Analyst 4.1.1 files

Other New Features

• Convert profile data to centroid data for LC/MS datasets, and single mass spectra. This is also available for macro automation
• Improved mass chromatogram display
• Save and load Ion Presence labeling lists

Version 8.0 to 9.0

I) Improved Fragment Assignment:

• Assign ion clusters, including different isotopes of the same fragment.
• Evaluate the quality of the fragment assignment using the Assignment Quality Index (AQI).
• Improved N-oxide fragmentation scheme.

II) Enhancements to Mass Chromatogram Display and Processing:

• Increased speed of processing and display of mass chromatograms.
• Additional peak picking options:
  • Threshold area value.
  • m/z range.
• Mass chromatogram smoothing options:
  • Apply FFT or Savitzky-Golay smoothing functions.
• Identify and label relevant mass chromatogram peaks with ACD/Ion Presence™:
  • Find and label mass chromatogram peaks with a specific mass or mass difference from a reference mass.

III) Compare Mass Spectra using Advanced Spectral Subtraction Options and Spectral Mirroring:

• Expanded spectral subtraction options:
  • Apply m/z based, intensity based, or interpolation subtraction to subtract the relative intensities of ions between spectra.
  • Use Boolean subtraction to remove common peaks between spectra.
  • Remove the major peaks within a spectrum using single peak subtraction.
• Spectral Mirroring:
  • Display two mass spectra using a common x-axis. One is displayed above the axis, and the other is displayed below.

IV) Updates to Supported File types:

• New file formats supported by ACD/MS Manager are:
  • Import LC/MS data from Agilent LC TOF wiff files.
  • Import LC(GC)/MS data from JEOL K9 files.
  • Import a single spectrum or LC(GC)/MS data files from MasCom MASPECII³² files.
  • Import or export LC(GC)/MS data in MATLAB/Eigenvector DSO format.
  • Import LC(GC)/MS data from MDS SCIEX Analyst, any data type.

V) Other New Features:

• Ease-of-Use Features:
  • Select from pre-set relative chromatogram and mass spectrum window pane sizes.
  • Easier creation of averaged and combined spectra.
  • Table of Mass Chromatograms can now be sorted using any number of columns.
• Attach a mass value to a Markush structure.