MassFinder 4

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MassFinder 4

MassFinder 4 is a software tool to visualise and interpret GC/MS data by comparing mass spectra with a mass spectral library. MassFinder allows you to identify peaks, assign names to these peaks and produce reports of which compounds are present in the GC/MS run. Further, MassFinder enables you to create and employ your own mass spectral libraries.

MassFinder is of interest for everyone involved with GC/MS analysis and will greatly enhance your productivity. MassFinder was originally developed in context of essential oil research and is still bundled with the unique Terpenoids Library, which is widely used in the flavour and fragrance, food, beverage and tabacco industry as well as in natural product and terpenoid chemistry.

Contents

Important features

MassFinder's most important feature are:

  • User interface: Highly convenient and intuitive user interface which takes the scientist's needs serious: MassFinder is made by GC/MS experts for GC/MS experts.
  • Real time search: Search multiple mass spectral libraries effortless in real time just by selecting the GC/MS scan of interest: with a minimum of interaction you will instantaneously receive reliable results.
  • Retention indices: The unique two-dimensional search algorithm considers both mass spectral similarity and retention index, thus drastically increasing the hit rate and quality.
  • Annotated chromatograms: Identify constituents and label peaks with just one click, then export your results in high-quality graphics or tables to Powerpoint, Word, or Excel.
  • Library maintenance: Create and maintain your personal mass spectral libraries easier than ever before.
  • Two GC/MS runs: Compare two GC/MS with each other; transfer annotations from one to the other chromatogram; create result tables which compare both GC/MS runs with just a few clicks.

Further information

Demonstration pictures

User interface

  • MassFinder's main window always displays the gas chromatogram vertically and you may zoom into or stretch the visible area. Peaks can be marked with colored arrows: yellow indicating manual identification, red for unknown peaks and blue for automatically assigned peaks.
  • Three consecutive scans are shown (left column) to facilitate detection of co-eluting peaks, overloading effects or to study substracted spectra and ion traces. You may zoom into, stretch or shift the mass axis of the spectra with the mouse.
  • Three library entries are shown (right column) in order of hit quality. By selecting another scan of the GC/MS, the library is automatically searched and the best hits are displayed without further user interaction required.
  • The user has full control with a minimum of interaction. For navigating the chromatogram, identifying signals and labelling peaks a mouse click is all that is needed.

Image:Demo-MainWindow.png

Retention index feature

  • MassFinder inherently uses retention indices. Based on an alkane pattern of your method MassFinder automatically calculates retention indices for each GC/MS scan. MassFinder libraries, both our Terpenoids Library and your proprietary libraries created with MassFinder, store retention indices and are employed when doing library searches.
  • Thus, MassFinder can distinguish very similar mass spectra frome ach other by taking their retention indices into account. This unique two-dimensional search drastically improves identification quality.

Image:RetentionIndexGuide-Sample1.png Image:RetentionIndexGuide-Sample2.png Image:RetentionIndexGuide-Sample3.png

Reverse Search

  • Another of MassFinder's unique features is the capability of "reverse search". Just select any library entry and click with the right mouse button on its spectrum and MassFinder will search whether this library entry occurs anywhere in the GC/MS run. It has never been easier to search for compounds of interest like substances to isolate or contaminants to be aware of.
  • If MassFinder can not find the desired substance, it navigates to the retention index (retention time) the library compound is to be expected at, and you may have a look yourself for traces or co-eluting peaks.

Export high-quality graphics

  • MassFinder can export chromatograms and mass spectra in high quality for direct use in word processors or presentation software. The exported clipboard graphics can be edited and re-colored.

Image:PowerpointMS.png

Image:Tutorial-FirstSteps-Butterfly.png

Comparison of spectra

  • MassFinder 4 can compare two GC/MS runs with each other and display them superimposed, stacked or butterfly-style (see below).

Image:Tutorial-Two-ExportGCButterfly.png

Integration

  • MassFinder automatically assigns integrals and lets you re-integrate peaks very rapidly and intuitively. All results are reported in a table that can be printed or exported to Excel for further processing.

Image:Demo-Integrals.png

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