3.2.4Parse a mf to an array of kind / value
(String)
Parse a string to extract the charge. The charge may be in the form --, +++, +3, -2, 4+, 2-
(any)
Converts an array of mf elements to an array of formatting information
Define static variable corresponding to the various Kinds of a molecular formula part.
Defines static variables corresponding to the various formatting possibilities
Ensure that the mf has been entered with capital letters and not only lowercase If there is only lowercase we try to capitalize the mf
(string)
(any)
(any
= {})
Returns an object with the global MF, global charge, monoisotopic mass and mass as well as the same information for all the parts
(object
= {})
options
| Name | Description |
|---|---|
options.customUnsaturations object
(default {})
|
custom unsaturations |
options.emFieldName string
(default 'monoisotopicMass')
|
name of the monoisotopic mass field |
options.msemFieldName string
(default 'observedMonoisotopicMass')
|
name of the observed monoisotopic mass field |
(PartInfo | PartInfoWithParts):
Returns an object with the elemental analysis
(any
= {})
Get the different elements for each part
any:
an array
Returns an array with each atom and isotopic composition
(any
= {})
IsotopesInfo:
Get a canonized MF
Get a canonized MF
(any)
(any
= {})
Returns an object with the global MF, global charge, monoisotopic mass and mass as well as the same information for all the parts
(object
= {})
options
| Name | Description |
|---|---|
options.customUnsaturations object
(default {})
|
custom unsaturations |
options.emFieldName string
(default 'monoisotopicMass')
|
name of the monoisotopic mass field |
options.msemFieldName string
(default 'observedMonoisotopicMass')
|
name of the observed monoisotopic mass field |
(PartInfo | PartInfoWithParts):
Returns an object with the elemental analysis
(any
= {})
Get the different elements for each part
any:
an array
Returns an array with each atom and isotopic composition
(any
= {})
IsotopesInfo:
Get a canonized MF
Get a canonized MF
(any)
(any
= {})
Returns an object with the global MF, global charge, monoisotopic mass and mass as well as the same information for all the parts
(object
= {})
options
| Name | Description |
|---|---|
options.customUnsaturations object
(default {})
|
custom unsaturations |
options.emFieldName string
(default 'monoisotopicMass')
|
name of the monoisotopic mass field |
options.msemFieldName string
(default 'observedMonoisotopicMass')
|
name of the observed monoisotopic mass field |
(PartInfo | PartInfoWithParts):
Returns an object with the elemental analysis
(any
= {})
Get the different elements for each part
any:
an array
Returns an array with each atom and isotopic composition
(any
= {})
IsotopesInfo:
Get a canonized MF
Get a canonized MF
Class allowing to deal with molecular formula and derived information
(any)
(any
= {})
Returns an object with the global MF, global charge, monoisotopic mass and mass as well as the same information for all the parts
(object
= {})
options
| Name | Description |
|---|---|
options.customUnsaturations object
(default {})
|
custom unsaturations |
options.emFieldName string
(default 'monoisotopicMass')
|
name of the monoisotopic mass field |
options.msemFieldName string
(default 'observedMonoisotopicMass')
|
name of the observed monoisotopic mass field |
(PartInfo | PartInfoWithParts):
Returns an object with the elemental analysis
(any
= {})
Get the different elements for each part
any:
an array
Returns an array with each atom and isotopic composition
(any
= {})
IsotopesInfo:
Get a canonized MF
Get a canonized MF
If we have many times the same mf we can combine them This should only be applied if there are acutally some ranges
(any)
(any)
(any
= {})
(any)
(any
= {})
(any)
(any
= {})
(any)
(any
= {})
(any)
(any
= {})
(object | PartInfo | PartInfoWithParts):
Type: PartInfo
Convert a MF part to a map of atoms This procedure will suppress the isotopes ! This is mainly used to make queries
(any)
AtomsMap:
Type: AtomsMap
(any)
([] | IsotopesInfo):
(any)
IsotopesInfo:
Type: IsotopesInfo
Converts an array of mf elements to an array of formatting information
Parse a molecular formula and converts it to an HTML code
(String)
String containing the molecular formula