ACD/Structure Elucidator

Mass Spectrometry List of Processing Features

• Import low or high resolution mass spectral data from Agilent Technologies (HP), Agilent Technologies LC/MSD Trap, Bruker Esquire LC/MS Ion Trap, Finnigan ICIS II, Hitachi, JEOL-DX, , Mariner Data Explorer ASCII LC-MS, MassLynx, MDS SCIEX Analyst Wiff, Micromass OpenLynx RPT, PE SCIEX API to Piff, Shimadzu LCMSsolution, Varian 1200, Varian Saturn 2000, Xcalibur, Galactic, ASCII, JCAMP, and NetCDF formats.
• Navigate easily between several spectra or data sets imported from one file or folder, which can be automatically assigned a distinctive descriptive name when the data set is saved in ACD/Labs format.
• Automated data processing with macro capabilities including templates and a macro organizer.
• Use the Biller-Biemann algorithm to separate chromatographic components.
• Reduce noise and background in LC/MS (GC/MS or CE/MS) data sets with the COmponent Detection Algorithm (CODA). By a unique implementation of a new baseline correction and peak picking algorithm, the sensitivity of CODA was increased so that it can now successfully distinguish signals that have a signal-to-noise ratio as low as 2.
• Find small differences between LC/MS (GC/MS or CE/MS) data sets with the COMPARELCMS algorithm. * The sensitivity of the COMPARELCMS algorithm is uniquely enhanced by a pre-CODA baseline correction of each mass chromatogram and through the flexible Peak Picking options.
• Refine CODA and COMPARELCMS results through mass accuracy parameters that can be controlled to avoid artifacts.
• Reduce the time required for CODA and COMPARELCMS procedures using the zoom region of interest only.
• Use Correlation Analysis to get unique information from your mass spectral data:
  • Compare two mass spectra by a Cross-correlation procedure.
  • Find all spectra inside a LC(GC)/MS data set that are similar to the current one using Cross-correlation or Component Detection features.
  • Search chromatography/MS runs for compounds containing poly-isotopic elements (e.g., chlorine, bromine) by Cross-correlation or Component Detection algorithms.
  • Create the spectra of neutral losses, losses from the selected parent ion, and a combination of the original spectrum with losses from the selected parent ion.
  • Correlation Analysis may be applied to the zoom region of both the LC(GC)/MS data and the single mass spectrum.
• View LC/MS, GC/MS, CE/MS, and DAD data as 3D contour plots.
• Supplement the chromatographic peaks label with the Base Peak Mass (BPM) annotation in addition to the time or scan unit value labels.
• Review the TIC and all mass chromatograms normalized in a display to the maximum for each individual trace. Even the smallest peak becomes visible.
• Combine-average and subtract-spectra for any number of selected chromatographic regions. Create and store combined spectra automatically for every peak in a chromatogram. Track a component position using a Mass Chromatogram trace display.
• Subtract any mass spectrum from another.
• Subtract the current-scan mass spectrum from the whole chromatogram/MS that it belongs to.
• View the mass chromatogram traces for every single ion, sum of selected ions, or sum for a mass range simultaneously. Different mass chromatogram traces selected according to your needs may be created inside the CODA and COMPARELCMS modes.
• Previously created mass chromatogram traces may be reviewed inside the CODA and COMPARELCMS modes without the need to recalculate them.
• Set a sort priority for the Table of Mass Chromatograms across a set of three columns. A new "Origin" column designates how every mass chromatogram trace was created: manually, CODA, or COMPARELCMS.
• Track structures attached to a LC/MS or GC/MS data set with the new Table of Structures.
• Switch between spectral windows, and find it in the mode and position you left it in when you return.
• Fix X (m/z and RT) and Y (relative intensity) ranges that will be shown on the screen ("fixed zoom display"). It helps to easily focus on the spectral and chromatogram regions of real interest. The Full Range option restores the full display width and height for both axes in the Chromatogram and Spectrum panes.
• Re-reference chromatograms acquired with different detectors with the Retention Time Offset option.
• View Relative Retention Time scale for chromatogram traces.
• Create an average of two or more LC(GC)/MS data sets.
• Produce a centroided spectrum from a profile data set.
• Smooth a profile spectrum to improve its appearance prior to reporting and printing.
• Assign MS peaks (isotope clusters) to selected structural fragments, which automatically fill the table of assignments. The assigned fragments may be only partially identified (M-H, M+H, M-CO, etc.), multi-charged, protonated, or deprotonated.
• Autoassign singly charged positive ions and radical ions to structural fragments from a choice of fragmentation rules.
• Display all "golden pairs" in the table of fragments.
• Search for a mass difference (specified by either formula or mass) between selected peaks in the spectrum, and autogenerate a difference table of those peak pairs.
• Annotate the spectra aided by the mass loss or formula loss autocalculator, which autobuilds a corresponding table.
• Calculate the isotope pattern (cluster) for any single or multi-charged, protonated or deprotonated ion whose formula contains anyone of the 108 naturally occurring and radioactive (longest-lived isotope) elements.
• Magnify any part of the MS spectral regions.
• Display a spectrum of neutral losses derived from the current mass spectrum.
• Generate possible molecular (or fragment ion) formulae using the mass of some characteristic ions and losses (if the mass spectrum is available).
• Identify the molecular ion in a spectrum automatically.
• Push the chromatogram and mass spectrum from a hyphenated technique concurrently to the report page template rather than sequentially.
• Store processed mass spectra and chromatograms along with structure(s) and all information acquired in the ESP file, and create high-quality reports.