ACD/MS Manager
What's New
Input/Output
- Gain inclusive support of all Thermo Finnigan (Xcalibur) raw data file. As well as single MS and tandem MS spectra, ACD/Labs mass spectrometric software can now import PDA, Analog, and A/D traces from the Xcalibur data file.
- Import Micromass OpenLynx data file data in an LC/MS form.
Processing and Analysis Features
- Automatically baseline correct the total ion chromatogram (TIC) with a ground-breaking baseline algorithm routine.
| Autobaseline (left) of TIC and Subsequent Reconstruction (right) |
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- Automatically Peak Pick real signals with more accuracy with an algorithm designed to discard noise and to detect peak limits with more accuracy. The algorithm automatically generates the signal-to-noise ratio, and takes it into account.
- Autointegrate peaks that were picked with one click, which speeds up your quantitative analysis. The peak edges used in determining the area are systematically and reproducibly obtained through the peak picking algorithm.
Auto Peak Picking on Noisy Chromatogram
Followed by Autointegration of Peaks
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- Find low concentration components with the uniquely enhanced CODA and COMPARELCMS algorithms. This is made possible by the judicious application of the newly implemented autobaseline and peak picking algorithms.
- Refine CODA and COMPARELCMS results through mass accuracy parameters to avoid artifacts. The resulting table of masses can be viewed as integer or averaged mass values.
Before (left) and After (right) the Removal of an Edge Effect Artefact
Through Corrective Shift of 0.2 Da in the Mass Accuracy Parameter |
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- Process data sets with a faster CODA and COMPARELCMS. These optimized algorithms are now twice as fast as before.
- Autoassign fragments with greater accuracy, control, and speed. Select distinct fragmentation rules for protonation techniques depending on whether the experiment can be classified as softer or harsher ionization techniques. For example, atmospheric pressure ionization (API, APCI, ESI) are generally considered very soft - with only heteroatoms and unshared electron pair being protonated - whereas other protonation techniques tend to be of the harsher variety (e.g., CI, FAB). The maximum number of fragmentation per step can now be set as an option. The autoassignment algorithm was optimized to make it faster than before.
- Smooth profile data to before printing it. This new command can be accessed through the separate dialog box.
General Features
- Track structures attached to LC/MS or GC/MS data set with the new Table of Structures.
This allows you to review structures relevant to a data set, along with their annotations and properties: name, structure, formula, mass, ionic presence (M-H, M, M+H, M+NH4, M+Na, M+K), base peak, retention time, and scan number.
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- Obtain a Signal-to-Noise Ratio value automatically in an improved Table of Peaks. Also get the Full Width at Half Maximum (FWHM) and its corresponding peak asymmetry at half height. Matching data columns entries are also included in the Table of Mass Chromatograms.
- Reveal automatically fragment pair whose sum corresponds to the mass the whole molecule, i.e., the program helps you find the golden pair in the Table of Fragments.
- Push chromatogram and mass spectrum from hyphenated technique in one step to the report page rather than in two steps. This capability simplifies the use of report template for chromatography/MS data sets.
- Automate repetitious processing tasks with new or improved Macro commands that 1) set the baseline correction options, execute the baseline correction, 2) smooth profile data, 3) set mass accuracy parameters for CODA, 4) set upgraded peak picking options, and 5) to set the new autoassignment options.
- Run the new baseline correction and peak picking algorithms within the Mass Chromatogram mode.
Because ACD/Labs software is highly integrated, new features in connected modules may also be relevant. In particular, you may want to review the What's New documents for ACD/SpecDB and ACD/ChemSketch.
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