ACD/MS Processor

List of Features

Import and process MS data from many different instrument makes and models
Automatically assign mass fragments to an experimental spectrum
Choose positive or negative ionization modes
Positive ions: Select from three sets of fragmentation rules (EI, APCI and ESI, and CI)
Negative ions: Select from three sets of fragmentation rules (Electron Capture, Deprotonation, and Hydride Attachment)
Assignment Quality Index (AQI) indicates the quality of fragment assignment.
Use Formulae Generator to generate the possible molecular or fragment ion formulae.
Calculate the isotope pattern for single, multiple charged, protonated, or deprotonated ions.
Display a spectrum of neutral losses derived from the current mass spectrum.
Apply flexible spectral subtraction options.
Search for mass differences (specified by either formula or mass) between selected peaks in the mass spectrum.
Compare mass spectra using a correlation analysis algorithm for finding similarity between mass spectra.
Annotate the spectra aided by the mass loss or formula loss autocalculator.
Automate data processing with Macro programs

Use CODA to reduce noise and background.
Find small differences between similar LC/MS or GC/MS data sets with COMPARELCMS.
Combine the spectra under a chromatographic peak into a single spectrum
Subtract major component mass spectra from the entire LC/MS data set to better distinguish the low concentration components.
Smooth chromatograms according to the Fast Fourier Transform (FFT) or Savitzky-Golay smoothing algorithms.
Automatically find and label peaks with a selected parent mass or mass difference from parent
Remove baseline effects the baseline correction algorithm.
Perform peak picking on LC/UV (PDA, DAD) datasets.
Subtract the solvent background from LC/UV datasets.
Convert profile LC/MS data sets to centroid manually, or automatically using macros