MsBackend {Spectra} | R Documentation

## Mass spectrometry data backends

### Description

Note that the classes described here are not meant to be used directly by the end-users and the material in this man page is aimed at package developers.

`MsBackend` is a virtual class that defines what each different backend needs to provide. `MsBackend` objects provide access to mass spectrometry data. Such backends can be classified into in-memory or on-disk backends, depending on where the data, i.e spectra (m/z and intensities) and spectra annotation (MS level, charge, polarity, ...) are stored.

Typically, in-memory backends keep all data in memory ensuring fast data access, while on-disk backends store (parts of) their data on disk and retrieve it on demand.

The Backend functions and implementation notes for new backend classes section documents the API that a backend must implement.

Currently available backends are:

- `MsBackendDataFrame`: stores all data in memory using a `DataFrame`.

- `MsBackendMzR`: stores the m/z and intensities on-disk in raw data files (typically `mzML` or `mzXML`) and the spectra annotation information (header) in memory in a `DataFrame`. This backend requires the `mzR` package.

- `MsBackendHdf5Peaks`: stores the m/z and intensities on-disk in custom hdf5 data files and the remaining spectra variables in memory (in a `DataFrame`). This backend requires the `rhdf5` package.

See below for more details about individual backends.

### Usage

    ## S4 method for signature 'MsBackend'
    backendInitialize(object, ...)

    ## S4 method for signature 'list'
    backendMerge(object, ...)

    ## S4 method for signature 'MsBackend'
    backendMerge(object, ...)

    ## S4 method for signature 'MsBackend'
    export(object, ...)

    ## S4 method for signature 'MsBackend'
    acquisitionNum(object)

    ## S4 method for signature 'MsBackend'
    peaksData(object)

    ## S4 method for signature 'MsBackend'
    centroided(object)

    ## S4 replacement method for signature 'MsBackend'
    centroided(object) <- value

    ## S4 method for signature 'MsBackend'
    collisionEnergy(object)

    ## S4 replacement method for signature 'MsBackend'
    collisionEnergy(object) <- value

    ## S4 method for signature 'MsBackend'
    dataOrigin(object)

    ## S4 replacement method for signature 'MsBackend'
    dataOrigin(object) <- value

    ## S4 method for signature 'MsBackend'
    dataStorage(object)

    ## S4 replacement method for signature 'MsBackend'
    dataStorage(object) <- value

    ## S4 method for signature 'MsBackend'
    dropNaSpectraVariables(object)

    ## S4 method for signature 'MsBackend'
    filterAcquisitionNum(object, n, file, ...)

    ## S4 method for signature 'MsBackend'
    filterDataOrigin(object, dataOrigin = character())

    ## S4 method for signature 'MsBackend'
    filterDataStorage(object, dataStorage = character())

    ## S4 method for signature 'MsBackend'
    filterEmptySpectra(object, ...)

    ## S4 method for signature 'MsBackend'
    filterIsolationWindow(object, mz = numeric(), ...)

    ## S4 method for signature 'MsBackend'
    filterMsLevel(object, msLevel = integer())

    ## S4 method for signature 'MsBackend'
    filterPolarity(object, polarity = integer())

    ## S4 method for signature 'MsBackend'
    filterPrecursorMz(object, mz = numeric())

    ## S4 method for signature 'MsBackend'
    filterPrecursorCharge(object, z = integer())

    ## S4 method for signature 'MsBackend'
    filterPrecursorScan(object, acquisitionNum = integer())

    ## S4 method for signature 'MsBackend'
    filterRt(object, rt = numeric(), msLevel. = unique(msLevel(object)))

    ## S4 method for signature 'MsBackend'
    intensity(object)

    ## S4 replacement method for signature 'MsBackend'
    intensity(object) <- value

    ## S4 method for signature 'MsBackend'
    ionCount(object)

    ## S4 method for signature 'MsBackend'
    isCentroided(object, ...)

    ## S4 method for signature 'MsBackend'
    isEmpty(x)

    ## S4 method for signature 'MsBackend'
    isolationWindowLowerMz(object)

    ## S4 replacement method for signature 'MsBackend'
    isolationWindowLowerMz(object) <- value

    ## S4 method for signature 'MsBackend'
    isolationWindowTargetMz(object)

    ## S4 replacement method for signature 'MsBackend'
    isolationWindowTargetMz(object) <- value

    ## S4 method for signature 'MsBackend'
    isolationWindowUpperMz(object)

    ## S4 replacement method for signature 'MsBackend'
    isolationWindowUpperMz(object) <- value

    ## S4 method for signature 'MsBackend'
    isReadOnly(object)

    ## S4 method for signature 'MsBackend'
    length(x)

    ## S4 method for signature 'MsBackend'
    msLevel(object)

    ## S4 method for signature 'MsBackend'
    mz(object)

    ## S4 replacement method for signature 'MsBackend'
    mz(object) <- value

    ## S4 method for signature 'MsBackend'
    lengths(x, use.names = FALSE)

    ## S4 method for signature 'MsBackend'
    polarity(object)

    ## S4 replacement method for signature 'MsBackend'
    polarity(object) <- value

    ## S4 method for signature 'MsBackend'
    precScanNum(object)

    ## S4 method for signature 'MsBackend'
    precursorCharge(object)

    ## S4 method for signature 'MsBackend'
    precursorIntensity(object)

    ## S4 method for signature 'MsBackend'
    precursorMz(object)

    ## S4 replacement method for signature 'MsBackend'
    peaksData(object) <- value

    ## S4 method for signature 'MsBackend'
    reset(object)

    ## S4 method for signature 'MsBackend'
    rtime(object)

    ## S4 replacement method for signature 'MsBackend'
    rtime(object) <- value

    ## S4 method for signature 'MsBackend'
    scanIndex(object)

    ## S4 method for signature 'MsBackend'
    selectSpectraVariables(object, spectraVariables = spectraVariables(object))

    ## S4 method for signature 'MsBackend'
    smoothed(object)

    ## S4 replacement method for signature 'MsBackend'
    smoothed(object) <- value

    ## S4 method for signature 'MsBackend'
    spectraData(object, columns = spectraVariables(object))

    ## S4 replacement method for signature 'MsBackend'
    spectraData(object) <- value

    ## S4 method for signature 'MsBackend'
    spectraNames(object)

    ## S4 replacement method for signature 'MsBackend'
    spectraNames(object) <- value

    ## S4 method for signature 'MsBackend'
    spectraVariables(object)

    ## S4 method for signature 'MsBackend,ANY'
    split(x, f, drop = FALSE, ...)

    ## S4 method for signature 'MsBackend'
    tic(object, initial = TRUE)

    ## S4 method for signature 'MsBackend'
    x[i, j, ..., drop = FALSE]

    ## S4 method for signature 'MsBackend'
    x$name

    ## S4 replacement method for signature 'MsBackend'
    x$name <- value

    ## S4 method for signature 'MsBackend'
    x[[i, j, ...]]

    ## S4 replacement method for signature 'MsBackend'
    x[[i, j, ...]] <- value

    MsBackendDataFrame()

    ## S4 method for signature 'MsBackendDataFrame'
    backendInitialize(object, data, ...)

    MsBackendHdf5Peaks()

    MsBackendMzR()

### Arguments

`object` | Object extending `MsBackend`.
`...` | Additional arguments.
`value` | replacement value for `<-` methods. See individual method description or expected data type.
`n` | for `filterAcquisitionNum`: `integer` with the acquisition numbers to filter for.
`file` | For `filterFile`: index or name of the file(s) to which the data should be subsetted. For `export`: `character` of length 1 or equal to the number of spectra.
`dataOrigin` | For `filterDataOrigin`: `character` to define which spectra to keep. For `filterAcquisitionNum`: optionally specify if filtering should occurr only for spectra of selected `dataOrigin`.
`dataStorage` | For `filterDataStorage`: `character` to define which spectra to keep. For `filterAcquisitionNum`: optionally specify if filtering should occur only for spectra of selected `dataStorage`.
`mz` | For `filterIsolationWindow`: `numeric(1)` with the m/z value to filter the object. For `filterPrecursorMz`: `numeric(2)` with the lower and upper m/z boundary.
`msLevel` | `integer` defining the MS level of the spectra to which the function should be applied. For `filterMsLevel`: the MS level to which `object` should be subsetted.
`polarity` | For `filterPolarity`: `integer` specifying the polarity to to subset `object`.
`z` | For `filterPrecursorCharge`: `integer()` with the precursor charges to be used as filter.
`acquisitionNum` | for `filterPrecursorScan`: `integer` with the acquisition number of the spectra to which the object should be subsetted.
`rt` | for `filterRt`: `numeric(2)` defining the retention time range to be used to subset/filter `object`.
`msLevel.` | same as `msLevel` above.
`x` | Object extending `MsBackend`.
`use.names` | For `lengths`: whether spectrum names should be used.
`spectraVariables` | For `selectSpectraVariables`: `character` with the names of the spectra variables to which the backend should be subsetted.
`columns` | For `spectraData` accessor: optional `character` with column names (spectra variables) that should be included in the returned `DataFrame`. By default, all columns are returned.
`f` | `factor` defining the grouping to split `x`. See `split()`.
`drop` | For `[`: not considered.
`initial` | For `tic`: `logical(1)` whether the initially reported total ion current should be reported, or whether the total ion current should be (re)calculated on the actual data (`initial = FALSE`).
`i` | For `[`: `integer`, `logical` or `character` to subset the object.
`j` | For `[`: not supported.
`name` | For `$` and `$<-`: the name of the spectra variable to return or set.
`data` | For `backendInitialize`: `DataFrame` with spectrum metadata/data. This parameter can be empty for `MsBackendMzR` backends but needs to be provided for `MsBackendDataFrame` backends.

### Value

See documentation of respective function.

### Backend functions

New backend classes must extend the base `MsBackend` class and have to implement the following methods:

- `[`: subset the backend. Only subsetting by element (row/`i`) is allowed

- `$`, `$<-`: access or set/add a single spectrum variable (column) in the backend.

- `[[`, `[[<-`: access or set/add a single spectrum variable (column) in the backend. The default implementation uses `$`, thus these methods don't have to be implemented for new classes extending `MsBackend`.

- `acquisitionNum`: returns the acquisition number of each spectrum. Returns an `integer` of length equal to the number of spectra (with `NA_integer_` if not available).

- `peaksData` returns a `list` with the spectras' peak data. The length of the list is equal to the number of spectra in `object`. Each element of the list is a `matrix` with columns `"mz"` and `"intensity"`. For an empty spectrum, a `matrix` with 0 rows and two columns (named `mz` and `intensity`) is returned.

- `backendInitialize`: initialises the backend. This method is supposed to be called rights after creating an instance of the backend class and should prepare the backend (e.g. set the data for the memory backend or read the spectra header data for the `MsBackendMzR` backend). This method has to ensure to set the spectra variable `dataStorage` correctly.

- `backendMerge`: merges (combines) `MsBackend` objects into a single instance. All objects to be merged have to be of the same type (e.g. `MsBackendDataFrame()`).

- `dataOrigin`: gets a `character` of length equal to the number of spectra in `object` with the data origin of each spectrum. This could e.g. be the mzML file from which the data was read.

- `dataStorage`: gets a `character` of length equal to the number of spectra in `object` with the data storage of each spectrum. Note that a `dataStorage` of `NA_character_` is not supported.

- `dropNaSpectraVariables`: removes spectra variables (i.e. columns in the object's `spectraData` that contain only missing values (`NA`). Note that while columns with only `NA`s are removed, a `spectraData` call after `dropNaSpectraVariables` might still show columns containing `NA` values for core spectra variables.

- `centroided`, `centroided<-`: gets or sets the centroiding information of the spectra. `centroided` returns a `logical` vector of length equal to the number of spectra with `TRUE` if a spectrum is centroided, `FALSE` if it is in profile mode and `NA` if it is undefined. See also `isCentroided` for estimating from the spectrum data whether the spectrum is centroided. `value` for `centroided<-` is either a single `logical` or a `logical` of length equal to the number of spectra in `object`.

- `collisionEnergy`, `collisionEnergy<-`: gets or sets the collision energy for all spectra in `object`. `collisionEnergy` returns a `numeric` with length equal to the number of spectra (`NA_real_` if not present/defined), `collisionEnergy<-` takes a `numeric` of length equal to the number of spectra in `object`.

- `export`: exports data from a `Spectra` class to a file. This method is called by the `export,Spectra` method that passes itself as a second argument to the function. The `export,MsBackend` implementation is thus expected to take a `Spectra` class as second argument from which all data is exported. Taking data from a `Spectra` class ensures that also all eventual data manipulations (cached in the `Spectra`'s lazy evaluation queue) are applied prior to export - this would not be possible with only a MsBackend class. An example implementation is the `export` method for the `MsBackendMzR` backend that supports export of the data in mzML or mzXML format. See the documentation for the `MsBackendMzR` class below for more information.

- `filterAcquisitionNum`: filters the object keeping only spectra matching the provided acquisition numbers (argument `n`). If `dataOrigin` or `dataStorage` is also provided, `object` is subsetted to the spectra with an acquisition number equal to `n` in spectra with matching dataOrigin or dataStorage values retaining all other spectra.

- `filterDataOrigin`: filters the object retaining spectra matching the provided `dataOrigin`. Parameter `dataOrigin` has to be of type `character` and needs to match exactly the data origin value of the spectra to subset. `filterDataOrigin` should return the data ordered by the provided `dataOrigin` parameter, i.e. if `dataOrigin = c("2", "1")` was provided, the spectra in the resulting object should be ordered accordingly (first spectra from data origin `"2"` and then from `"1"`). Implementation of this method is optional since a default implementation for `MsBackend` is available.

- `filterDataStorage`: filters the object retaining spectra matching the provided `dataStorage`. Parameter `dataStorage` has to be of type `character` and needs to match exactly the data storage value of the spectra to subset. `filterDataStorage` should return the data ordered by the provided `dataStorage` parameter, i.e. if `dataStorage = c("2", "1")` was provided, the spectra in the resulting object should be ordered accordingly (first spectra from data storage `"2"` and then from `"1"`). Implementation of this method is optional since a default implementation for `MsBackend` is available.

- `filterEmptySpectra`: removes empty spectra (i.e. spectra without peaks). Implementation of this method is optional since a default implementation for `MsBackend` is available.

- `filterFile`: retains data of files matching the file index or file name provided with parameter `file`.

- `filterIsolationWindow`: retains spectra that contain `mz` in their isolation window m/z range (i.e. with an `isolationWindowLowerMz` `<=` `mz` and `isolationWindowUpperMz` `>=` `mz`. Implementation of this method is optional since a default implementation for `MsBackend` is available.

- `filterMsLevel`: retains spectra of MS level `msLevel`. Implementation of this method is optional since a default implementation for `MsBackend` is available.

- `filterPolarity`: retains spectra of polarity `polarity`. Implementation of this method is optional since a default implementation for `MsBackend` is available.

- `filterPrecursorMz`: retains spectra with a precursor m/z within the provided m/z range. Implementation of this method is optional since a default implementation for `MsBackend` is available.

- `filterPrecursorCharge`: retains spectra with the defined precursor charge(s). Implementation of this method is optional since a default implementation for `MsBackend` is available.

- `filterPrecursorScan`: retains parent (e.g. MS1) and children scans (e.g. MS2) of acquisition number `acquisitionNum`. Implementation of this method is optional since a default implementation for `MsBackend` is available.

- `filterRt`: retains spectra of MS level `msLevel` with retention times within (`>=`) `rt[1]` and (`<=`) `rt[2]`. Implementation of this method is optional since a default implementation for `MsBackend` is available.

- `intensity`: gets the intensity values from the spectra. Returns a `NumericList()` of `numeric` vectors (intensity values for each spectrum). The length of the `list` is equal to the number of `spectra` in `object`.

- `intensity<-`: replaces the intensity values. `value` has to be a `list` (or `NumericList()`) of length equal to the number of spectra and the number of values within each list element identical to the number of peaks in each spectrum (i.e. the `lengths(x)`). Note that just writeable backends support this method.

- `ionCount`: returns a `numeric` with the sum of intensities for each spectrum. If the spectrum is empty (see `isEmpty`), `NA_real_` is returned.

- `isCentroided`: a heuristic approach assessing if the spectra in `object` are in profile or centroided mode. The function takes the `qtl` th quantile top peaks, then calculates the difference between adjacent m/z value and returns `TRUE` if the first quartile is greater than `k`. (See `Spectra:::.isCentroided` for the code.)

- `isEmpty`: checks whether a spectrum in `object` is empty (i.e. does not contain any peaks). Returns a `logical` vector of length equal number of spectra.

- `isolationWindowLowerMz`, `isolationWindowLowerMz<-`: gets or sets the lower m/z boundary of the isolation window.

- `isolationWindowTargetMz`, `isolationWindowTargetMz<-`: gets or sets the target m/z of the isolation window.

- `isolationWindowUpperMz`, `isolationWindowUpperMz<-`: gets or sets the upper m/z boundary of the isolation window.

- `isReadOnly`: returns a `logical(1)` whether the backend is read only or does allow also to write/update data.

- `length`: returns the number of spectra in the object.

- `lengths`: gets the number of peaks (m/z-intensity values) per spectrum. Returns an `integer` vector (length equal to the number of spectra). For empty spectra, `0` is returned.

- `msLevel`: gets the spectra's MS level. Returns an `integer` vector (of length equal to the number of spectra) with the MS level for each spectrum (or `NA_integer_` if not available).

- `mz`: gets the mass-to-charge ratios (m/z) from the spectra. Returns a `NumericList()` or length equal to the number of spectra, each element a `numeric` vector with the m/z values of one spectrum.

- `mz<-`: replaces the m/z values. `value` has to be a `list` of length equal to the number of spectra and the number of values within each list element identical to the number of peaks in each spectrum (i.e. the `lengths(x)`). Note that just writeable backends support this method.

- `polarity`, `polarity<-`: gets or sets the polarity for each spectrum. `polarity` returns an `integer` vector (length equal to the number of spectra), with `0` and `1` representing negative and positive polarities, respectively. `polarity<-` expects an integer vector of length 1 or equal to the number of spectra.

- `precursorCharge`, `precursorIntensity`, `precursorMz`, `precScanNum`, `precAcquisitionNum`: get the charge (`integer`), intensity (`numeric`), m/z (`numeric`), scan index (`integer`) and acquisition number (`interger`) of the precursor for MS level 2 and above spectra from the object. Returns a vector of length equal to the number of spectra in `object`. `NA` are reported for MS1 spectra of if no precursor information is available.

- `peaksData<-` replaces the peak data (m/z and intensity values) of the backend. This method expects a `list` of `matrix` objects with columns `"mz"` and `"intensity"` that has the same length as the number of spectra in the backend. Note that just writeable backends support this method.

- `reset` a backend (if supported). This method will be called on the backend by the `reset,Spectra` method that is supposed to restore the data to its original state (see `reset,Spectra` for more details). The function returns the reset backend. The default implementation for `MsBackend` returns the backend as-is.

- `rtime`, `rtime<-`: gets or sets the retention times for each spectrum (in seconds). `rtime` returns a `numeric` vector (length equal to the number of spectra) with the retention time for each spectrum. `rtime<-` expects a numeric vector with length equal to the number of spectra.

- `scanIndex`: returns an `integer` vector with the scan index for each spectrum. This represents the relative index of the spectrum within each file. Note that this can be different to the `acquisitionNum` of the spectrum which is the index of the spectrum as reported in the mzML file.

- `selectSpectraVariables`: reduces the information within the backend to the selected spectra variables.

- `smoothed`,`smoothed<-`: gets or sets whether a spectrum is smoothed. `smoothed` returns a `logical` vector of length equal to the number of spectra. `smoothed<-` takes a `logical` vector of length 1 or equal to the number of spectra in `object`.

- `spectraData`, `spectraData<-`: gets or sets general spectrum metadata (annotation, also called header). `spectraData` returns a `DataFrame`, `spectraData<-` expects a `DataFrame` with the same number of rows as there are spectra in `object`. Note that `spectraData` has to return the full data, i.e. also the m/z and intensity values (as a `list` or `SimpleList` in columns `"mz"` and `"intensity"`.

- `spectraNames`: returns a `character` vector with the names of the spectra in `object`.

- `spectraVariables`: returns a `character` vector with the available spectra variables (columns, fields or attributes) available in `object`. This should return all spectra variables which are present in `object`, also `"mz"` and `"intensity"` (which are by default not returned by the `spectraVariables,Spectra` method).

- `split`: splits the backend into a `list` of backends (depending on parameter `f`). The default method for `MsBackend` uses `split.default()`, thus backends extending `MsBackend` don't necessarily need to implement this method.

- `tic`: gets the total ion current/count (sum of signal of a spectrum) for all spectra in `object`. By default, the value reported in the original raw data file is returned. For an empty spectrum, `NA_real_` is returned.

### Subsetting and merging backend classes

Backend classes must support (implement) the `[` method to subset the object. This method should only support subsetting by spectra (rows, `i`) and has to return a `MsBackend` class.

Backends extending `MsBackend` should also implement the `backendMerge` method to support combining backend instances (only backend classes of the same type should be merged). Merging should follow the following rules:

- The whole spectrum data of the various objects should be merged. The resulting merged object should contain the union of the individual objects' spectra variables (columns/fields), with eventually missing variables in one object being filled with `NA`.

### `MsBackendDataFrame`, in-memory MS data backend

The `MsBackendDataFrame` objects keep all MS data in memory.

New objects can be created with the `MsBackendDataFrame()` function. The backend can be subsequently initialized with the `backendInitialize` method, taking a `DataFrame` with the MS data as parameter. Suggested columns of this `DataFrame` are:

- `"msLevel"`: `integer` with MS levels of the spectra.

- `"rt"`: `numeric` with retention times of the spectra.

- `"acquisitionNum"`: `integer` with the acquisition number of the spectrum.

- `"scanIndex"`: `integer` with the index of the scan/spectrum within the mzML/mzXML/CDF file.

- `"dataOrigin"`: `character` defining the data origin.

- `"dataStorage"`: `character` indicating grouping of spectra in different e.g. input files. Note that missing values are not supported.

- `"centroided"`: `logical` whether the spectrum is centroided.

- `"smoothed"`: `logical` whether the spectrum was smoothed.

- `"polarity"`: `integer` with the polarity information of the spectra.

- `"precScanNum"`: `integer` specifying the index of the (MS1) spectrum containing the precursor of a (MS2) spectrum.

- `"precursorMz"`: `numeric` with the m/z value of the precursor.

- `"precursorIntensity"`: `numeric` with the intensity value of the precursor.

- `"precursorCharge"`: `integer` with the charge of the precursor.

- `"collisionEnergy"`: `numeric` with the collision energy.

- `"mz"`: `NumericList()` of `numeric` vectors representing the m/z values for each spectrum.

- `"intensity"`: `NumericList()` of `numeric` vectors representing the intensity values for each spectrum.

Additional columns are allowed too.

### `MsBackendMzR`, on-disk MS data backend

The `MsBackendMzR` keeps only a limited amount of data in memory, while the spectra data (m/z and intensity values) are fetched from the raw files on-demand. This backend uses the `mzR` package for data import and retrieval and hence requires that package to be installed. Also, it can only be used to import and represent data stored in mzML, mzXML and CDF files.

The `MsBackendMzR` backend extends the `MsBackendDataFrame` backend using its `DataFrame` to keep spectra variables (except m/z and intensity) in memory.

New objects can be created with the `MsBackendMzR()` function which can be subsequently filled with data by calling `backendInitialize` passing the file names of the input data files with argument `files`.

This backend provides an `export` method to export data from a `Spectra` in mzML or mzXML format. The definition of the function is:

`export(object, x, file = tempfile(), format = c("mzML", "mzXML"), copy = FALSE)`

The parameters are:

- `object`: an instance of the `MsBackendMzR` class.

- `x`: the Spectra object to be exported.

- `file`: `character` with the (full) output file name(s). Should be of length 1 or equal `length(x)`. If a single file is specified, all spectra are exported to that file. Alternatively it is possible to specify for each spectrum in `x` the name of the file to which it should be exported (and hence `file` has to be of length equal `length(x)`).

- `format`: `character(1)`, either `"mzML"` or `"mzXML"` defining the output file format.

- `copy`: `logical(1)` whether general file information should be copied from the original MS data files. This only works if `x` uses a `MsBackendMzR` backend and if `dataOrigin(x)` contains the original MS data file names.

- `BPPARAM`: parallel processing settings.

See examples in Spectra or the vignette for more details and examples.

### `MsBackendHdf5Peaks`, on-disk MS data backend

The `MsBackendHdf5Peaks` keeps, similar to the `MsBackendMzR`, peak data (i.e. m/z and intensity values) in custom data files (in HDF5 format) on disk while the remaining spectra variables are kept in memory. This backend supports updating and writing of manipulated peak data to the data files.

New objects can be created with the `MsBackendHdf5Peaks()` function which can be subsequently filled with data by calling the object's `backendInitialize` method passing the desired file names of the HDF5 data files along with the spectra variables in form of a `DataFrame` (see `MsBackendDataFrame` for the expected format). An optional parameter `hdf5path` allows to specify the folder where the HDF5 data files should be stored to. If provided, this is added as the path to the submitted file names (parameter `files`).

By default `backendInitialize` will store all peak data into a single HDF5 file which name has to be provided with the parameter `files`. To store peak data across several HDF5 files `data` has to contain a column `"dataStorage"` that defines the grouping of spectra/peaks into files: peaks for spectra with the same value in `"dataStorage"` are saved into the same HDF5 file. If parameter `files` is omitted, the value in `dataStorage` is used as file name (replacing any file ending with `".h5"`. To specify the file names, `files`' length has to match the number of unique elements in `"dataStorage"`.

For details see examples on the `Spectra()` help page.

### Implementation notes

Backends extending `MsBackend` must implement all of its methods (listed above). Developers of new `MsBackend`s should follow the `MsBackendDataFrame` implementation.

The `MsBackend` defines the following slots:

- `@readonly`: `logical(1)` whether the backend supports writing/replacing of m/z or intensity values.

### Author(s)

Johannes Rainer, Sebastian Gibb, Laurent Gatto

### Examples

    ## The MsBackend class is a virtual class and can not be instantiated
    ## directly. Below we define a new backend class extending this virtual
    ## class
    MsBackendDummy <- setClass("MsBackendDummy", contains = "MsBackend")
    MsBackendDummy()

    ## This class inherits now all methods from `MsBackend`, all of which
    ## however throw an error. These methods would have to be implemented
    ## for the new backend class.
    try(mz(MsBackendDummy()))

    ## See `MsBackendDataFrame` as a reference implementation for a backend
    ## class (in the *R/MsBackendDataFrame.R* file).

    ## MsBackendDataFrame
    ##
    ## The `MsBackendDataFrame` uses a `S4Vectors::DataFrame` to store all MS
    ## data. Below we create such a backend by passing a `DataFrame` with all
    ## data to it.
    data <- DataFrame(msLevel = c(1L, 2L, 1L), scanIndex = 1:3)
    data$mz <- list(c(1.1, 1.2, 1.3), c(1.4, 54.2, 56.4, 122.1), c(15.3, 23.2))
    data$intensity <- list(c(3, 2, 3), c(45, 100, 12.2, 1), c(123, 12324.2))

    ## Backends are supposed to be created with their specific constructor
    ## function
    be <- MsBackendDataFrame()

    be

    ## The `backendInitialize` method initializes the backend filling it with
    ## data. This method can take any parameters needed for the backend to
    ## get loaded with the data (e.g. a file name from which to load the data,
    ## a database connection or, in this case, a data frame containing the data).
    be <- backendInitialize(be, data)

    be

    ## Data can be accessed with the accessor methods
    msLevel(be)

    mz(be)

    ## Even if no data was provided for all spectra variables, its accessor
    ## methods are supposed to return a value.
    precursorMz(be)

    ## The `peaksData` method is supposed to return the peaks of the spectra as
    ## a `list`.
    peaksData(be)

[Package Spectra version 1.2.2 Index]