Description Usage Arguments Details Value Author(s) Examples
Generate a report for a mass spectral library.
1 2 3 4 5 6 7 | LibraryReport(spectra = example.spec,
metadata = example.meta,
structures = paste(system.file(package = "SpecLibExample"), "/extdata/struct/", sep = ""),
pdf = TRUE,
pdf.file = "SpecLibExample.pdf",
pdf.title = "SpecLibExample",
x.min = 40)
|
spectra |
data frame containing the mass spectra. See below for required column names. |
metadata |
data frame containing the metadata. See below for required column names. |
structures |
character string of directory containing the structure image files. |
pdf |
logical indicating if a PDF report should be generated. |
pdf.file |
character string. The file name of the PDF
report. See |
pdf.title |
character string. Title string to embed in the PDF
file. See |
x.min |
numeric value. The minimum m/z in the plot. |
See the OrgMassSpecR - Mass Spectral Libraries vignette for an overview and examples.
m/z values printed within the spectrum generally refer to the most intense peak within the cluster. m/z values printed in the table generally refer to the monoisotopic ion. Marks printed above the spectrum indicate the identified ions. If the identity includes the word “interference”, the color of the mark is grey.
The x-axis range is set using the argument x.min
and (if
present) the molecular weight calculated from the formula
listed in the metadata plus 3%.
LibraryReport
checks for the column names listed below. These
columns must be present, but in most cases their contents may be
NA
. The contents are printed, so the types (character,
numeric, ...) can be user defined. The exception within
metadata
is the column filename
, which must contain
character strings or NA
(factors are coerced to
characters). NA
s in metadata$filename
will be skipped
when generating the report. Additional columns in metadata
and
spectra
are ignored by LibraryReport.
An error will be generated if (1) metadata
does not contain the
column names listed below, (2) spectra
does not contain the
column names listed below, or (3) if metadata$filename %in%
unique(spectra$filename)
is not all TRUE
(excluding NAs
in metadata$filename).
The directory containing the structure images must contain either .pgm
or .ppm files. Filenames must correspond to
metadata$filename
s. Absent structure images will be skipped
(spectrum and metatdata is plotted, structure is not).
Required columns in spectra
:
filename
: character string matching the corresponding
row in metadata
and element name instructures
.
mz
: centroid m/z value
intensity
: peak intensity
display
: logical indicating if the m/z value
should be displayed over the peak.
identity
: identity of the fragment ion.
Required columns in metadata
:
compound
: compound name.
filename
: character string matching the corresponding
spectrum in spectra
and element name in structures
.
sample
: sample name.
instrument
: type of instrument and operating conditions.
category.1
: user defined category.
category.2
: user defined category.
category.3
: user defined category.
rt.1D
: retention time, in seconds, in the first
dimension.
rt.2D
: retention time, in seconds, in the second
dimension.
formula
: elemental formula. Must be readable by
link{ListFormula}
.
comment
: user comment.
A PDF report of the mass spectra. If PDF = FALSE, the report is generated using the graphics device.
Nathan G. Dodder
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 | ## Not run
## Example code to make filenames consistent, where
## x is a data frame with old and new filenames.
## To change structure filenames
## Not run:
file.rename(paste(x$old.filename, ".pgm", sep = ""),
paste(x$new.filename, ".pgm", sep = ""))
## End(Not run)
## To rename filenames in lib.dolphin2011.spec
## Not run:
spec <- lib.dolphin2011.spec
for(i in 1:nrow(x)) {
spec$filename[spec$filename == x$old.filename[i]] <- x$new.filename[i]
}
## End(Not run)
|
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