Function to set by reference the "solute.properties"
attribute of an
existing solute_spct
object.
Usage
setSoluteProperties(
x,
solute.properties = NULL,
pass.null = FALSE,
mass = NA_real_,
formula = NULL,
structure = grDevices::as.raster(matrix()),
name = NA_character_,
ID = NA_character_,
solvent.name = NA_character_,
solvent.ID = NA_character_
)
solute_properties(x) <- value
Arguments
- x
solute_spct A spectrum of coefficients of attenuation.
- solute.properties, value
a list with fields named
"mass"
,"formula"
,"structure"
,"name"
and"ID"
.- pass.null
logical If
TRUE
, the parameters to the next three parameters will be always ignored, otherwise they will be used to build an object of class"solute.properties"
when the argument tosolute.properties
isNULL
.- mass
numeric The mass in Dalton [\(Da = g\,mol^{-1}\)].
- formula
character The molecular formula.
- structure
raster A bitmap of the structure.
- name, solvent.name
character The name of the substance and the name of the solvent. A named character vector, with member names such as "IUPAC" for the authority.
- ID, solvent.ID
character The names of the substance and of the solvent. A named character vector, with member names such as "ChemSpider" or "PubChen" for the authority.
Details
Storing solute properties allows inter-conversion between bases of
expression, and ensures the unambiguous identification of the substances to
which the spectral data refer. These properties make it possible to compute
filter_spct
objects for solutions of the solute, i.e., absorption
spectra of liquid filters. The parameter pass.null
makes it possible
to remove the attribute. The solvent used for the determination of the
attenuation coefficient is important metadata as the solvent can alter
the spectral ansorption properties of the solute.
Note
This function alters x
itself by reference and in addition
returns x
invisibly. If x
is not a filter_spct object,
x
is not modified.
See also
Other measurement metadata functions:
add_attr2tb()
,
getFilterProperties()
,
getHowMeasured()
,
getInstrDesc()
,
getInstrSettings()
,
getSoluteProperties()
,
getWhatMeasured()
,
getWhenMeasured()
,
getWhereMeasured()
,
get_attributes()
,
isValidInstrDesc()
,
isValidInstrSettings()
,
select_spct_attributes()
,
setFilterProperties()
,
setHowMeasured()
,
setInstrDesc()
,
setInstrSettings()
,
setWhatMeasured()
,
setWhenMeasured()
,
setWhereMeasured()
,
spct_attr2tb()
,
spct_metadata()
,
subset_attributes()
,
trimInstrDesc()
,
trimInstrSettings()
Examples
solute.properties <-
list(formula = c(text = "H2O", html = "H<sub>2</sub>", TeX = "$H_2O$"),
name = c("water", IUPAC = "oxidane"),
structure = grDevices::as.raster(matrix()),
mass = 18.015, # Da
ID = c(ChemSpider = "917", CID = "962"),
solvent.name = NA_character_,
solvent.ID = NA_character_)
my.spct <- solute_spct()
solute_properties(my.spct) <- solute.properties
solute_properties(my.spct)
#> Name: water, Molar mass (Da): 18.02, Formula: H2O.
solute_properties(my.spct) <- NULL
solute_properties(my.spct)
#> Name: NA, Molar mass (Da): NA, Formula: NA.
solute_properties(my.spct, return.null = TRUE)
#> NULL
solute_properties(my.spct)
#> Name: NA, Molar mass (Da): NA, Formula: NA.