Create the mzTab-M Small Molecule Feature (SMF) Table

The Small Molecule Feature (SMF) section of the mzTab-M definition captures information on the individual MS features (quantified regions, e.g., elution profiles of specific m/z and retention times) that were measured across the assays.

smf_create() provides a simplified workflow to generate this table in a single step. It takes a matrix of abundances (rows=features, columns=assays) and optional vectors defining feature properties.

It automatically:

Formats the abundance matrix (renaming columns to abundance_assay[n]).
Adds the required SMF_ID and standard mzTab-M columns (e.g., exp_mass_to_charge).
Populates missing mandatory columns with "null" strings to ensure compliance.
Sets the line prefix column SFH to "SMF".
Orders columns according to the mzTab-M specification.

Important: to support the optional additional parameters passed along with ... all parameters (such as adduct_ion, retention_time_in_seconds etc) have to be fully spelled out. All parameters are vectorized and recycled as needed to match the number of rows in the abundance matrix. If their length is not equal to the number of rows or 1, an error is raised.

See also the specification of the SMF section for details.

Usage

smf_create(
  ...,
  x,
  exp_mass_to_charge = numeric(),
  retention_time_in_seconds = numeric(),
  retention_time_in_seconds_start = numeric(),
  retention_time_in_seconds_end = numeric(),
  SME_ID_REFS = character(),
  SME_ID_REF_ambiguity_code = character(),
  charge = character(),
  adduct_ion = character(),
  isotopomer = character()
)

Arguments

...: Additional optional columns to add. These arguments must be named. The function will automatically prepend "opt_" to the names if not already present.
x: matrix or data.frame of abundances. Rows are features, columns are assays. The order of columns is assumed to match the order of assays defined in the Metadata (MTD) section (see mtd_assay() for more information).
exp_mass_to_charge: numeric vector of experimental m/z values. This parameter must be provided and can not contain any missing values. Its length has to match nrow(x)
retention_time_in_seconds: numeric vector of retention times in seconds. Defaults to "null".
retention_time_in_seconds_start: numeric vector of start retention times in seconds (i.e., start retention time of the chromatographic peak of feature). Defaults to "null".
retention_time_in_seconds_end: numeric vector of end retention times in seconds (i.e., end retention time of the chromatographic peak or feature). Defaults to "null".
SME_ID_REFS: character vector of SME IDs referencing small molecules. Defaults to "null".
SME_ID_REF_ambiguity_code: character vector of ambiguity codes for SME ID references. Defaults to "null".
charge: integer vector of charge states. Defaults to "null".
adduct_ion: character vector of adducts (e.g. "[M+H]+"). Defaults to "null".
isotopomer: character vector for isotopomer description. Defaults to "null".

Value

A complete SMF data.frame ready for export. The data frame contains the 'SFH' line prefix, standard columns ordered according to spec, abundance columns, and any optional columns.

Author

Philippine Louail

Examples


## Assume we have a matrix of abundances (e.g., from xcms or similar tools)
## Rows are features, Columns are Samples/Assays.
abund_mat <- matrix(
    c(100.1, 105.2, 110.3,
      200.5, 198.2, 201.0,
      50.0, 55.0, 52.1),
    nrow = 3, byrow = TRUE
)

## Define feature metadata (vectors must match number of rows in matrix)
mz_values <- c(150.05, 200.10, 300.15)
rt_values <- c(20.5, 35.1, 40.0)
adducts <- c("[M+H]+", "[M+Na]+", "[M+H]+")

## Create the final dataframe ready for export
## Note: Fields not provided (like charge) are automatically set to "null"
smf_final <- smf_create(
    x = abund_mat,
    exp_mass_to_charge = mz_values,
    retention_time_in_seconds = rt_values,
    adduct_ion = adducts,
    ## Optional custom column example
    global_custom_attribute = c("A", "B", "C")
)

## The result contains the 'SFH' line prefix, standard columns, and
## abundances
head(smf_final)
#>   SFH SMF_ID SME_ID_REFS SME_ID_REF_ambiguity_code adduct_ion isotopomer
#> 1 SMF      1        null                      null     [M+H]+       null
#> 2 SMF      2        null                      null    [M+Na]+       null
#> 3 SMF      3        null                      null     [M+H]+       null
#>   exp_mass_to_charge charge retention_time_in_seconds
#> 1             150.05   null                      20.5
#> 2              200.1   null                      35.1
#> 3             300.15   null                        40
#>   retention_time_in_seconds_start retention_time_in_seconds_end
#> 1                            null                          null
#> 2                            null                          null
#> 3                            null                          null
#>   abundance_assay[1] abundance_assay[2] abundance_assay[3]
#> 1              100.1              105.2              110.3
#> 2              200.5              198.2              201.0
#> 3               50.0               55.0               52.1
#>   opt_global_custom_attribute
#> 1                           A
#> 2                           B
#> 3                           C