match_spec: Identify and filter spectra

In OpenSpecy: Analyze, Process, Identify, and Share Raman and (FT)IR Spectra

Identify and filter spectra

Description

match_spec() joins two OpenSpecy objects and their metadata based on similarity. cor_spec() correlates two OpenSpecy objects, typically one with knowns and one with unknowns. ident_spec() retrieves the top match values from a correlation matrix and formats them with metadata. get_metadata() retrieves metadata from OpenSpecy objects. max_cor_named() formats the top correlation values from a correlation matrix as a named vector. filter_spec() filters an Open Specy object. fill_spec() adds filler values to an OpenSpecy object where it doesn't have intensities. os_similarity() EXPERIMENTAL, returns a single similarity metric between two OpenSpecy objects based on the method used.

Usage

cor_spec(x, ...)

## Default S3 method:
cor_spec(x, ...)

## S3 method for class 'OpenSpecy'
cor_spec(x, library, na.rm = T, conform = F, type = "roll", ...)

match_spec(x, ...)

## Default S3 method:
match_spec(x, ...)

## S3 method for class 'OpenSpecy'
match_spec(
  x,
  library,
  na.rm = T,
  conform = F,
  type = "roll",
  top_n = NULL,
  order = NULL,
  add_library_metadata = NULL,
  add_object_metadata = NULL,
  fill = NULL,
  ...
)

ident_spec(
  cor_matrix,
  x,
  library,
  top_n = NULL,
  add_library_metadata = NULL,
  add_object_metadata = NULL,
  ...
)

get_metadata(x, ...)

## Default S3 method:
get_metadata(x, ...)

## S3 method for class 'OpenSpecy'
get_metadata(x, logic, rm_empty = TRUE, ...)

max_cor_named(cor_matrix, na.rm = T)

filter_spec(x, ...)

## Default S3 method:
filter_spec(x, ...)

## S3 method for class 'OpenSpecy'
filter_spec(x, logic, ...)

ai_classify(x, ...)

## Default S3 method:
ai_classify(x, ...)

## S3 method for class 'OpenSpecy'
ai_classify(x, library, fill = NULL, ...)

fill_spec(x, ...)

## Default S3 method:
fill_spec(x, ...)

## S3 method for class 'OpenSpecy'
fill_spec(x, fill, ...)

os_similarity(x, ...)

## Default S3 method:
os_similarity(x, ...)

## S3 method for class 'OpenSpecy'
os_similarity(x, y, method = "hamming", na.rm = T, ...)

Arguments

x	an OpenSpecy object, typically with unknowns.
library	an OpenSpecy or glmnet object representing the reference library of spectra or model to use in identification.
na.rm	logical; indicating whether missing values should be removed when calculating correlations. Default is TRUE.
conform	Whether to conform the spectra to the library wavenumbers or not.
type	the type of conformation to make returned by conform_spec()
top_n	integer; specifying the number of top matches to return. If NULL (default), all matches will be returned.
order	an OpenSpecy used for sorting, ideally the unprocessed one; NULL skips sorting.
add_library_metadata	name of a column in the library metadata to be joined; NULL if you don't want to join.
add_object_metadata	name of a column in the object metadata to be joined; NULL if you don't want to join.
fill	an OpenSpecy object with a single spectrum to be used to fill missing values for alignment with the AI classification.
cor_matrix	a correlation matrix for object and library, can be returned by cor_spec()
logic	a logical or numeric vector describing which spectra to keep.
rm_empty	logical; whether to remove empty columns in the metadata.
y	an OpenSpecy object to perform similarity search against x.
method	the type of similarity metric to return.
...	additional arguments passed cor().

Value

match_spec() and ident_spec() will return a data.table-class() containing correlations between spectra and the library. The table has three columns: object_id, library_id, and match_val. Each row represents a unique pairwise correlation between a spectrum in the object and a spectrum in the library. If top_n is specified, only the top top_n matches for each object spectrum will be returned. If add_library_metadata is is.character, the library metadata will be added to the output. If add_object_metadata is is.character, the object metadata will be added to the output. filter_spec() returns an OpenSpecy object. fill_spec() returns an OpenSpecy object. cor_spec() returns a correlation matrix. get_metadata() returns a data.table-class() with the metadata for columns which have information. os_similarity() returns a single numeric value representing the type of similarity metric requested. 'wavenumber' similarity is based on the proportion of wavenumber values that overlap between the two objects, 'metadata' is the proportion of metadata column names, 'hamming' is something similar to the hamming distance where we discretize all spectra in the OpenSpecy object by wavenumber intensity values and then relate the wavenumber intensity value distributions by mean difference in min-max normalized space. 'pca' tests the distance between the OpenSpecy objects in PCA space using the first 4 component values and calculating the max-range normalized distance between the mean components. The first two metrics are pretty straightforward and definitely ready to go, the 'hamming' and 'pca' metrics are pretty experimental but appear to be working under our current test cases.

Author(s)

Win Cowger, Zacharias Steinmetz

See Also

adj_intens() converts spectra; get_lib() retrieves the Open Specy reference library; load_lib() loads the Open Specy reference library into an R object of choice

Examples

data("test_lib")

unknown <- read_extdata("ftir_ldpe_soil.asp") |>
  read_any() |>
  conform_spec(range = test_lib$wavenumber,
               res = spec_res(test_lib)) |>
  process_spec()
cor_spec(unknown, test_lib)

match_spec(unknown, test_lib, add_library_metadata = "sample_name",
           top_n = 1)

OpenSpecy documentation built on Sept. 14, 2024, 9:07 a.m.