This function calculate the contribution of each fragment on spectra based on the reaction rate of fragmentation
(object)
experimental spectra in form {x:[],y:[]}
(Number)
massPrecursorIon
(Number)
ppm error
Array:
Contribution of each fragment on spectra
This function performs the in-silico fragmentation of a given structure and returns the matched fragments and the bond contribution
(object)
experimental spectra in form {x:[],y:[]}
(any)
The OCL idCode of candidate structure
(object
= {})
| Name | Description |
|---|---|
options.calculateHoseCodes boolean
(default false)
|
If true, the function will calculate the HOSE codes of the fragments |
options.precision number
(default 0.5)
|
The precision used to filter the experimental spectrum |
options.ionization string
(default 'H+')
|
The ionization mode used to filter the experimental spectrum |
options.limit number
(default 1e7)
|
The limit used to filter the experimental spectrum |
any:
returns matched fragments with their bond contribution on experimental spectra
This function fragment both acyclic and cyclic bonds of the molecule
(any)
object:
In-Silico fragmentation results
The function performs the fragmentation of all single linear bonds
(any)
any:
Results fragmentation of acyclic bonds
The function performs the fragmentation of all single ring bonds not belonging to aromatic rings
(any)
any:
Array with results for the fragmentation of ring bonds
This function returns an array of objects with all combination of 2 bonds who can be fragmented in the same ring
(any)
any:
All combination of 2 bonds who can be fragmented in the same ring
This function returns ringBond, and object that contains information about the bonds of each ring
(any)
any:
Information of ring bonds for each ring in the molecule
Perform substructure search to determine how many neutral losses are allowed
(string)
IDCode of the fragment
string:
a concataned string of all neutral losses (ex:
(H2O)0--0(H2CO)0--1
Organize data from experimental spectra ([x,y,x,y,x,y...]) to a object with x and y arrays
(Array)
experimental ms spectrum data
object:
data organized {x:[],y:[]} form