Targeted Screening of MS Data with IntelliTarget

Accurately find known compounds by screening LC/MS data.

ACD/MS Workbook Suite includes IntelliTarget, which lets you quickly find those compounds you already know about, without manual data interpretation. Monitor samples analyzed by LC/MS and GC/MS for a list of expected compounds, and be alerted if they are present or not-even at trace levels, or when co-eluting with other compounds. Evaluate samples for further analysis, or to monitor specific compounds in your process.

Features

  • Specify a list of known compounds by formula or monoisotopic mass for fast identification, even at low concentrations
  • Automatically assign [M+H]+ or [M-H]- for each component
  • Extract and identify adducts—with or without the exact formula
  • Resolve overlapping peaks and co-eluting components
  • Automate to analyze or monitor batches of samples

With IntelliTarget, identify the presence or absence of known compounds in much less time than you could with manual data interpretation. Use it as a screening and monitoring tool, or as a preliminary step to further analysis with IntelliXtract to extract unidentified components in a complicated sample.

Applications

Forensic Science

Save time by qualitatively screening samples before quantitative analysis to detect specific compounds and metabolites. IntelliTarget can be fully automated to accommodate high-throughput requirements for busy laboratories.

In forensic research, the IntelliTarget and IntelliXtract features are used as complementary components to easily identify marker metabolites. IntelliTarget finds the compounds you know, IntelliXtract finds everything else.

Environmental Monitoring

Environmental protection legislation around the world is demanding more stringent monitoring of surface and ground waters. Reduce the cost and time required to monitor an array of herbicides, pesticides, and other controlled substances with IntelliTarget; either by pre-screening samples for analysis, or with an automated solution that can handle higher volumes of samples.

IntelliTarget can also be used as a tool to assist in method development for new compounds, detecting them using only formula or mass, allowing you to find the retention time of new compounds without the laborious and time-consuming manual interpretation.

Water Analysis

IntelliTarget can be used by analytical staff or spectroscopy experts to quickly identify the presence of contaminants in emergency or complaint samples. Using a commercial database for comparison, IntelliTarget identifies, with a simple easy-to read tabular output, those compounds that are present in the sample. Once any known compounds have been confirmed or eliminated, IntelliXtract can be used to detect other, potentially harmful unknown compounds, indicating a need for further testing and identification.

Food Safety

Ensuring the quality of our food chain requires speed and accuracy in detecting the presence of antibiotics, hormones, pesticides, and other harmful compounds. IntelliTarget provides a rapid result, indicating either Found or Not Found, even at trace concentrations. Specify a list of compounds of interest, or screen against a commercially-available database. IntelliTarget can also be automated to handle high-throughput monitoring of samples.

Drug Discovery

Rapidly confirm the presence or absence of expected metabolites by screening samples with IntelliTarget. Follow up with extracting unknown or unexpected metabolites with IntelliXtract, resulting in a powerful combination of tools for Metabolite identification.

Additional Resources

Full List of Features

Componentization

  • Identifies components present in the dataset at concentrations ranging from abundant to ultra-trace
  • Set thresholds based on peak intensity or a range of other parameters, to limit the search
  • Results of componentization are presented in a concise and easy-to-read table of mass chromatograms

Deconvolution

  • Once componentization is complete, all ions associated with the same component are grouped together in the table of mass chromatograms to more easily see the individual components present in the dataset

Automatically Assign Features

  • For each component [M+H]+, [M-H]-, and adduct ions are automatically assigned and labeled
  • Predicted isotope peaks are shown for comparison with experimental peaks in the mass spectra

Reporting

  • Generate a clear list of compounds labeled 'Found' or 'Not Found'
  • Export the list to Microsoft® Excel®, convert to Adobe® PDF, or copy-and-paste into other programs

Compatibility

  • Work with low or high resolution mass spectrometry data
  • Compatible with various positive and negative ionization modes including ESI, APCI, EI, CI
  • Compatible with most major vendor file types

Supported File Formats

Vendor Data Format Import Export Extension Comments
ACD/Labs ACD/Labs checkmark checkmark *.spectrus, *.esp
Agilent Technologies 1100 Series LC/MSD Quad and Ion Trap Systems checkmark *.ms, *.yep DAD data and single chromatogram curve are imported also. Splitter available
ChemStation checkmark *.ms Splitter available
LC TOF checkmark *.wiff  
MassHunter (6000 series) checkmark *.bin Entire *.D folder structure should be used. Agilent component requires Microsoft .NET version 2. DAD can be imported (V12) and MS/MS split controlled in newer versions
AB SCIEX Analyst checkmark *.wiff Single mass spectra, LC-MS and most LC-MSn imported. Splitter available. UV data not currently imported
checkmark See above LightSight—Spectra are 'pushed' via ACD/Labs (NetCDF)
Analyst QS checkmark *.wiff Single mass spectra, LC-MS and most LC-MSn imported. Splitter available
Analyst TF checkmark *.wiff
Applied Biosystems Mariner Data Explorer ASCII LC/MS checkmark *.txt LC-MS data only
Bruker Daltonics and Agilent Technologies Agilent or Bruker LC/MS Ion Trap checkmark *.yep LC-MS and DAD data
Bruker Compass (accurate mass data) checkmark *.d Entire *.D folder structure should be used. Bruker component requires Microsoft .NET version 3.5. Possible issue noted for MaXis Impact data.
Hitachi LIT-TOF checkmark *.dat Not supported in ACD/Spectrus products
M-8000 and D-7000 checkmark *.msd; *.dad LC-MS and DAD data
JEOL (Japan) JEOL-DX checkmark *.jsp, *.jpf, *.jmc Single mass spectra and chromatogram curves
JEOL K9 checkmark *.spe LC(GC)-MS data
LECO Corporation ChromaTOF-HRT™ for Citius™ (LC) and Pegasus® (GC) HRTs checkmark *.smp GC/MS or LC/MS data; LC/MS with in-source CID provides separate precursor and fragment ion (isCID) channels
MasCom MASPEC II32 Data System MASPEC checkmark *.ms2 Single mass spectra and LC(GC)-MS data
Matlab/Eigenvector Research DSO format checkmark checkmark *.mat Single mass spectra and LC(GC)-MS data
National Institute of Standards and Technology NIST MS Software checkmark *.msp Uses Lib2NIST to convert .msp to supported format (.hpj or .sdf)
NIST SDF Library checkmark *.sdf Splitter available
Shimadzu Corporation LCMS-IT-TOF checkmark *.lcd LC-MS and LC-MSn data only. Requires vendor software on same computer.
GCMSsolution checkmark *.qgd GC-MS data (v11)
LCMSsolution checkmark *.qld DAD data and single chromatogram curve are also imported. May require vendor software on same computer
Thermo Scientific Xcalibur checkmark *.raw Data splitting by Scan Filter parameters is available; format is supported only for Windows NT 4.0, Windows 2000, Windows XP, and Windows 7. Splitter available, to v2.2
Finnigan ICIS II checkmark *.dat Splitter available
Galactic checkmark *.spc Export is available for single MS only
Unidata netCDF checkmark *.cdf, *.nc Splitter available
Varian, Inc. 1200 checkmark *.dat Splitter available
XMS checkmark *.xms, *.sms Splitter available
Saturn 2000 checkmark *.sms Splitter available
Waters Corporation MassLynx checkmark *.raw All files in the folder containing the _functns.inf file are necessary for data import. Splitter available
Micromass OpenLynx checkmark *.rpt Splitter available
Millennium32 (2D and 3D PDA data) checkmark "Connect to" ability available
Empower (2D and 3D PDA data) and Empower 2 (2D and 3D PDA data) checkmark "Connect to" ability available
Empower (3D MS data) checkmark LC-MS data only
Open Source ASCII checkmark checkmark *.txt Single MS only
JCAMP checkmark checkmark *.dx, *.jdx Splitter available
mzML checkmark checkmark
netCDF checkmark checkmark *.cdf, *.nc Single MS and LC(GC)-MS data