Help - Guide for Browsing

Peak buttons

In the search result pages, you can see the buttons that show searched peaks like below.

42.3
 
 
 
 

 

The rectangles on the peak button show the following information.

RT
MS
DB
Ad
FS

RT

Number: Retention time (min) of LC separation
Color: Peak intensity. The log10-transformed intensity was centered by the median value of all peaks in each sample. The peaks with intensity higher than 1000 fold of the median are represented in red, and those lower than 0.001 fold are represented in green. The peaks with intermediate values of the two are represented in the color shown in the right figure.
 
x0.001
Median
x1000

MS

This rectangle shows the availability of MS2 (MS/MS) or MS3 spectra.

MS3
 
 
 
Green shows the MS3 spectra are available. MS2 spectrum is also available.
MS2
 
 
 
Red shows the MS2 spectra is available.
none
 
 
 
Gray shows no MS2 nor MS3 spectra are available.

DB

This rectangle shows the availability of compound database search results.

 
hit
 
 
Light blue shows that some candidate compounds were found in the databases.
 
no hit
 
 
Gray shows no candidate was found.

Ad

This rectangle shows the kind of adduct ions assigned to this peak.

 
 
default
 
Gray shows the default adduct ion ([M+H]+ for positive mode and [M-H]- for negative mode, respectively).
 
 
other
 
Yellow shows some other adduct ions.

FS

This rectangle shows the hit score of FlavonoidSearch that implies the possibility of flavonoid aglycones. In the case that several spectra are attached, the highest hit score was used for the color representation.

 
 
 
>0.5
Heavy purple shows there was a spectrum with FS score > 0.5.
 
 
 
>0.3
Light purple shows there was a spectrum with FS score > 0.3.
 
 
 
<0.3
Gray shows there was no spectrum with FS score > 0.3.

 


Atom number estimated by stable isotope labeling

Peaks in some samples may contain information on nitrogen (N) and sulfur (S) atom numbers in the chemical structure. When the sample was labeled with stable isotopes 15N or 34S, compounds containing N or S atoms are detected with "shifted" m/z values according to the number of atoms in the structure. The mass shifts were checked manually using MassChroViewer software.

The peak with N or S atom information is represented as icons below.

N
S

Number of N atoms

Estimated as more than 0 or could not be estimated clearly.
Estimated as 0.
Estimation was not performed.

Number of S atoms

Estimated as more than 0 or could not be estimated clearly.
Estimated as 0.
Estimation was not performed.

The databases containing estimated results.

 Plant Metabolome Repository