MS-DIAL 2.0 is designed as a universal program for MS data processing
that supports any mass spectrometer, including GC-MS, GC-MS/MS, LC-MS, and
LC-MS/MS. It is vendor-independent by supporting data conversion from file
formats of many instrument manufactures, namely Agilent, Bruker, Leco, Sciex,
Shimadzu, Thermo, and Waters. This software also supports any data acquisition
method, from nominal or accurate mass analysis to data-dependent or
data-independent MS/MS. It runs with a user-friendly graphical user interface on
Windows system (.NET Framework 4.0 or later with at least 4GB RAM memory).
MS-DIAL 2.0 is freely downloadable at the PRIMe website (http://prime.psc.riken.jp/ ) and as Supplementary Software 1 .
The summary for processing high resolution GC-MS (GC-HR-MS) data is
shown inSupplementary Fig.
2 , using three primary metabolites as example – glycerol,
phosphate, and leucine. Peak maxima of these metabolites co-elute within 1.02 s
with 3 s peak widths. MS-DIAL 2.0 spots all m/z peaks and
determines peak spot properties (Supplementary Fig. 2a ) followed by
constructing peak groups on the basis of local maxima of the second Gaussian
filtered array of sharpness values (Supplementary Fig. 2b ). The most
important part is the subsequent chromatogram deconvolution to assign
m/z spots, and fractions of shared m/zintensities to specific peak groups (Supplementary Fig. 2c ). The
deconvolution follows a least-square regression model based on unique ions,
similar to the original MS-DIAL algorithm13 (link) implemented for data independent MS/MS chromatogram
deconvolution. The program substantially improved the spectral similarities of
all co-eluting metabolites in the example data, greatly increasing the number of
positively identified metabolites. For compound identification, a total of
15,302 GC-MS spectra and 21,770 LC-MS/MS spectra are currently available as
internal mass spectral database in MS-DIAL 2.0.
that supports any mass spectrometer, including GC-MS, GC-MS/MS, LC-MS, and
LC-MS/MS. It is vendor-independent by supporting data conversion from file
formats of many instrument manufactures, namely Agilent, Bruker, Leco, Sciex,
Shimadzu, Thermo, and Waters. This software also supports any data acquisition
method, from nominal or accurate mass analysis to data-dependent or
data-independent MS/MS. It runs with a user-friendly graphical user interface on
Windows system (.NET Framework 4.0 or later with at least 4GB RAM memory).
MS-DIAL 2.0 is freely downloadable at the PRIMe website (
The summary for processing high resolution GC-MS (GC-HR-MS) data is
shown in
2
phosphate, and leucine. Peak maxima of these metabolites co-elute within 1.02 s
with 3 s peak widths. MS-DIAL 2.0 spots all m/z peaks and
determines peak spot properties (
constructing peak groups on the basis of local maxima of the second Gaussian
filtered array of sharpness values (
important part is the subsequent chromatogram deconvolution to assign
m/z spots, and fractions of shared m/zintensities to specific peak groups (
deconvolution follows a least-square regression model based on unique ions,
similar to the original MS-DIAL algorithm13 (link) implemented for data independent MS/MS chromatogram
deconvolution. The program substantially improved the spectral similarities of
all co-eluting metabolites in the example data, greatly increasing the number of
positively identified metabolites. For compound identification, a total of
15,302 GC-MS spectra and 21,770 LC-MS/MS spectra are currently available as
internal mass spectral database in MS-DIAL 2.0.
