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msFineAnalysis

Auto-qualitative Analysis Software

The msFineAnalysis series is an automatic qualitative analysis software that enables "integrated analysis" by combining the library database (DB) search using EI data and molecular weight confirmation using soft ionization data.

msFineAnalysis iQ is designed for low resolution integer mass data analysis, and msFineAnalysis is designed for high resolution exact mass data analysis. Each package improves analysis accuracy, shortens work hours, and improves work efficiency.
msFineAnalysis Auto-qualitative Analysis Software

msFineAnalysis iQ

For the single quad and triple quad mass specs

msFineAnalysis

For the AccuTOF GC-Alpha

Usefulness of integrated qualitative analysis

In qualitative analysis by GC-MS, it is common to perform a library DB search using mass spectra obtained by the Electron Ionization (EI) method.
The following figures and table show the EI and Soft Ionization (SI) mass spectra of component A, and the results of the library DB search using the EI mass spectrum. The library DB search results show that all of the candidates have a high similarity score of more than 800. In most cases, component A will be determined to be the first candidate with the highest similarity score in the library DB search when qualitative analysis is performed using only the EI mass spectrum. However, m/z 314, which is presumed to be a molecular ion, has been detected in the SI mass spectrum. Therefore, component A can be presumed to be the second candidate "Diethylene glycol dibenzoate".
In JEOL, we call the combination of library DB search using EI mass spectrum and analysis of molecular ions in the SI mass spectrum as "integrated qualitative analysis". The msFineAnalysis series is a software that can perform this integrated qualitative analysis automatically.

EI mass spectrum of component A

SI mass spectrum of component A

No. Library Name Similarity Formula MW
1 2,2'-(Ethane-1,2-diylbis(oxy))bis(ethane-2,1-diyl) dibenzoate 828 C20 H22 O6 358
2 Diethylene glycol dibenzoate 821 C18 H18 O5 314
3 Benzoic acid, 2-(3-nitrophenyl)ethyl ester 810 C15 H13 N O4 271
4 1,3-Dioxolane, 2-(methoxymethyl)-2-phenyl- 802 C11 H14 O3 194
5 3,6,9,12-Tetraoxatetradecane-1,14-diyl dibenzoate 800 C24 H30 O8 446

The library DB search results of component A (Top 5 candidates)

GC-MS qualitative analysis solution

Problems for Conventional Qualitative Analysis

  1. Library DB search results produce multiple similar candidates, not a single candidate.
  2. Unregistered compounds cannot be identified by library DB search.
  3. More sophisticated analyses take time.
  1. Quickly narrows down candidates by integrated analysis by combining EI data and soft ionization (SI) data.
  2. Identifies compounds that are not registered in the library DB by exact mass analysis (function only available with msFineAnalysis).
  3. After the data is selected, only a single-click is required to generate the automatic integrated report.

Integrated Analysis Result Window

In the Integrated Analysis Result window, the user confirms the results for the integrated analysis. This window shows the EI and soft ionization (SI) chromatograms, chromatogram information, spectrum information, library DB search, and molecular ion analysis results. When the user double-clicks the desired line in the analysis result list, a separate mass spectrum analysis window appears that allows the user to confirm the search result and molecular ion analysis result. The user can also update the results or perform the analysis again.
Additionally, msFineAnalysis, which can analyze exact mass data, can also suggest the correct molecular formula for components that are not registered in the library database and provide partial structural information from the EI data as well.

Full Functionality of msFineAnalysis

Two Sample Comparison Function (Differential Analysis)

The two sample comparison function uses reproducibility of the p-value on the vertical axis and a volcano plot which indicates the intensity ratio between two samples on the horizontal axis. This information enables a visual confirmation of the differing components between two samples. For example, it is possible to confirm the component that increases or decreases by comparing the reference product and defective product, or to confirm the components that are characteristic in a new material by comparing it with an existing material.

After differential analysis between samples, the normal msFineAnalysis integrated analysis is performed for all components. For a two sample comparison function, it is possible to set n=1, 3, 5, for the number of measurements for each sample. In the case of n=1, it is not possible to evaluate the statistical reproducibility. However, it is possible to confirm which components are different. This function allows the user to do sample comparisons even when it is not possible to acquire more than one measurement for each sample. 

Deconvolution Detection

Deconvolution detection can detect trace components that may not be obvious in the TICC as a result of several component peaks overlapping and/or coelute as a single peak.
As a result, it is not necessary to create an extracted ion chromatogram (EIC) one-by-one manually, as was previously necessary. 
EI: black solid line: TICC, gray peaks: deconvolution peak (blue: currently selected)
SI: green solid line: TICC, gray peaks: deconvolution peak (blue: currently selected)

Analysis by EI Data Alone

Analysis using EI data alone is also possible.
When soft ionization sample data is not available, msFineAnalysis can produce an integrated analysis report in which the EI data is used for both the library DB search and the molecular ion search.

Retention Index Qualitative Analysis

Retention index (RI) is a relative index value based on the retention time (RT) of an n-alkane standard mixture. This qualitative analysis function is performed by converting the retention time of the target component into a retention index and then comparing it with the retention index value in the database, etc.
With the msFineAnalysis series, it is possible to narrow down the qualitative analysis result further by using the retention index. 

Retention index creation screen:

GC/EI data of n-alkane mixture

Group Analysis

Group analysis exclusively extracts analytical results for components that include a specifi cally observed ion (molecular ion/fragment ion) or neutral loss. Specifying a fragment ion or neutral loss is eff ective for analyzing components that share a similar partial structure, such as congeners. Additionally, specifying a molecular ion enables analysis of isomers. Group analysis can extract results of up to 5 groups at a time.

Group analysis screen

The operator can review analytical results of certain compound groups quickly and exclusively by using, for example, C6H5 fragment ions specific to aromatic compounds or Br fragment ions specific to bromine compounds.

Isotope Pattern Analysis of Molecular Ions

Multiple formula candidates often appear during molecular ion exact mass analysis. When this happens, it is possible to filter the formula candidates by isotopic pattern analysis. 

Exact Mass Analysis of Fragment Ions

Molecular ion formula candidates can be filtered by the fraction of successful fragment formula calculations. The results of fragment formula calculations contain partial structural information, which can be used to determine the structural formula.

Applicable Models

msFineAnalysis

Notes

msFineAnalysis

  • This product must be used with the MS-56210MP (Main Program) and the MS-06023N20 (NIST20 Database).
  • This product operates on the PC with the Windows® 10 operating system (64-bit version) installed.
  • This product must be used with a display monitor with a resolution of 1,920 × 1,080 pixel or better.
  • To run this product, a PC equivalent to or better than the MS-57047PCE is recommended.
    Notice:
    Windows® is either a registered trademark or a trademark of Microsoft Corporation in the United States and/or other countries.

    Application Notes

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