Class: Mspire::Mzml
- Inherits:
-
Object
- Object
- Mspire::Mzml
- Includes:
- Enumerable
- Defined in:
- lib/mspire/mzml.rb,
lib/mspire/mzml/cv.rb,
lib/mspire/mzml/run.rb,
lib/mspire/mzml/list.rb,
lib/mspire/mzml/scan.rb,
lib/mspire/mzml/plms1.rb,
lib/mspire/mzml/sample.rb,
lib/mspire/mzml/contact.rb,
lib/mspire/mzml/product.rb,
lib/mspire/mzml/software.rb,
lib/mspire/mzml/spectrum.rb,
lib/mspire/mzml/component.rb,
lib/mspire/mzml/precursor.rb,
lib/mspire/mzml/scan_list.rb,
lib/mspire/mzml/activation.rb,
lib/mspire/mzml/data_array.rb,
lib/mspire/mzml/index_list.rb,
lib/mspire/mzml/scan_window.rb,
lib/mspire/mzml/source_file.rb,
lib/mspire/mzml/chromatogram.rb,
lib/mspire/mzml/file_content.rb,
lib/mspire/mzml/selected_ion.rb,
lib/mspire/mzml/scan_settings.rb,
lib/mspire/mzml/spectrum_list.rb,
lib/mspire/mzml/data_processing.rb,
lib/mspire/mzml/file_description.rb,
lib/mspire/mzml/isolation_window.rb,
lib/mspire/mzml/chromatogram_list.rb,
lib/mspire/mzml/processing_method.rb,
lib/mspire/mzml/instrument_configuration.rb,
lib/mspire/mzml/data_array_container_like.rb,
lib/mspire/mzml/referenceable_param_group.rb
Overview
Reading an mzml file:
Mspire::Mzml.open("somefile.mzML") do |mzml|
mzml.each do |spectrum|
scan = spectrum.scan
spectrum.mzs # array of m/zs
spectrum.intensities # array of intensities
spectrum.peaks do |mz,intensity|
puts "mz: #{mz} intensity: #{intensity}"
end
end
end
Note that the mzml object supports random spectrum access (even if the mzml was not indexed):
mzml[22] # retrieve spectrum at index 22
Writing an mzml file from scratch:
spec1 = Mspire::Mzml::Spectrum.new('scan=1', params: ['MS:1000127', ['MS:1000511', 1]]) do |spec|
spec.data_arrays = [[1,2,3], [4,5,6]]
spec.scan_list = Mspire::Mzml::ScanList.new do |sl|
scan = Mspire::Mzml::Scan.new do |scan|
# retention time of 40 seconds
scan.describe! ['MS:1000016', 40.0, 'UO:0000010']
end
sl << scan
end
end
mzml = Mspire::Mzml.new do |mzml|
mzml.id = 'the_little_example'
mzml.cvs = Mspire::Mzml::CV::DEFAULT_CVS
mzml.file_description = Mspire::Mzml::FileDescription.new do |fd|
fd.file_content = Mspire::Mzml::FileContent.new
fd.source_files << Mspire::Mzml::SourceFile.new
end
default_instrument_config = Mspire::Mzml::InstrumentConfiguration.new("IC",[], params: ['MS:1000031'])
mzml.instrument_configurations << default_instrument_config
software = Mspire::Mzml::Software.new
mzml.software_list << software
default_data_processing = Mspire::Mzml::DataProcessing.new("did_nothing")
mzml.data_processing_list << default_data_processing
mzml.run = Mspire::Mzml::Run.new("little_run", default_instrument_config) do |run|
spectrum_list = Mspire::Mzml::SpectrumList.new(default_data_processing)
spectrum_list.push(spec1)
run.spectrum_list = spectrum_list
end
end
Defined Under Namespace
Modules: Component, DataArrayContainerLike, Default, List, Parser Classes: Activation, CV, Chromatogram, ChromatogramList, Contact, DataArray, DataProcessing, FileContent, FileDescription, Index, IndexList, InstrumentConfiguration, IsolationWindow, Precursor, ProcessingMethod, Product, ReferenceableParamGroup, Run, Sample, Scan, ScanList, ScanNumbersNotFound, ScanNumbersNotUnique, ScanSettings, ScanWindow, SelectedIon, Software, SourceFile, Spectrum, SpectrumList
Instance Attribute Summary collapse
-
#accession ⇒ Object
(optional) e.g.
-
#cvs ⇒ Object
(required) an array of Mspire::Mzml::CV objects.
-
#data_processing_list ⇒ Object
(required) an array of Mspire::Mzml::DataProcessing objects.
-
#encoding ⇒ Object
Returns the value of attribute encoding.
-
#file_description ⇒ Object
(required) an Mspire::Mzml::FileDescription.
-
#id ⇒ Object
(optional) an id for accessing from external files.
-
#index_list ⇒ Object
Returns the value of attribute index_list.
-
#instrument_configurations ⇒ Object
(required) an array of Mspire::Mzml::InstrumentConfiguration objects.
-
#io ⇒ Object
Returns the value of attribute io.
-
#referenceable_param_groups ⇒ Object
(optional) an array of CV::ReferenceableParamGroup objects.
-
#run ⇒ Object
(required) an Mspire::Mzml::Run object.
-
#samples ⇒ Object
(optional) an array of Mspire::Mzml::Sample objects.
-
#scan_settings_list ⇒ Object
(optional) an array of Mspire::Mzml::ScanSettings objects.
-
#software_list ⇒ Object
(required) an array of Mspire::Mzml::Software objects.
-
#version ⇒ Object
(required) the Mzml document version.
Class Method Summary collapse
- .foreach(filename, &block) ⇒ Object
-
.open(filename, &block) ⇒ Object
read-only right now.
Instance Method Summary collapse
-
#create_index_list ⇒ Mspire::Mzml::IndexList
Reads through and captures start bytes.
- #each_spectrum(&block) ⇒ Object (also: #each)
-
#each_spectrum_node(&block) ⇒ Object
returns the Nokogiri::XML::Node object associated with each spectrum.
-
#get_index_list ⇒ Array
reads or creates an index list.
-
#get_xml_string(start_byte, name = :spectrum) ⇒ Object
name can be :spectrum or :chromatogram.
-
#initialize(arg = nil, &block) ⇒ Mzml
constructor
arg must be an IO object for automatic index and header parsing to occur.
- #read_header! ⇒ Object
-
#read_index_list ⇒ Mspire::Mzml::IndexList
mzML.
-
#size ⇒ Object
returns the number of spectra.
-
#spectrum(arg) ⇒ Mspire::Spectrum
(also: #[])
A spectrum object.
-
#spectrum_from_scan_num(scan_num) ⇒ Mspire::Spectrum
A spectrum object, or nil if not found.
-
#spectrum_node(index) ⇒ Object
returns the nokogiri xml node for the spectrum at that index.
- #spectrum_node_from_start_byte(start_byte) ⇒ Object
-
#to_plms1(use_scan_nums = true) ⇒ Object
will use scan numbers if use_scan_nums is true, otherwise it will use index numbers in place of scan nums.
-
#to_xml(filename = nil) ⇒ Object
Because mzml files are often very large, we try to avoid storing the entire object tree in memory before writing.
Constructor Details
#initialize(arg = nil, &block) ⇒ Mzml
arg must be an IO object for automatic index and header parsing to occur. If arg is a hash, then attributes are set. In addition (or alternatively) a block called that yields self to setup the object.
io must respond_to?(:size), giving the size of the io object in bytes which allows seeking. get_index_list is called to get or create the index list.
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# File 'lib/mspire/mzml.rb', line 147 def initialize(arg=nil, &block) %w(cvs software_list instrument_configurations data_processing_list).each {|guy| self.send( guy + '=', [] ) } case arg when IO @io = arg begin @encoding = @io.bookmark(true) {|io| io.readline.match(/encoding=["'](.*?)["']/)[1] } rescue EOFError raise RuntimeError, "no encoding present in XML! (Is this even an xml file?)" end @index_list = get_index_list read_header! when Hash arg.each {|k,v| self.send("#{k}=", v) } end if block block.call(self) end end |
Instance Attribute Details
#accession ⇒ Object
(optional) e.g. a PRIDE accession number
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# File 'lib/mspire/mzml.rb', line 98 def accession @accession end |
#cvs ⇒ Object
(required) an array of Mspire::Mzml::CV objects
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# File 'lib/mspire/mzml.rb', line 105 def cvs @cvs end |
#data_processing_list ⇒ Object
(required) an array of Mspire::Mzml::DataProcessing objects
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# File 'lib/mspire/mzml.rb', line 126 def data_processing_list @data_processing_list end |
#encoding ⇒ Object
Returns the value of attribute encoding.
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# File 'lib/mspire/mzml.rb', line 138 def encoding @encoding end |
#file_description ⇒ Object
(required) an Mspire::Mzml::FileDescription
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# File 'lib/mspire/mzml.rb', line 108 def file_description @file_description end |
#id ⇒ Object
(optional) an id for accessing from external files
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# File 'lib/mspire/mzml.rb', line 92 def id @id end |
#index_list ⇒ Object
Returns the value of attribute index_list.
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# File 'lib/mspire/mzml.rb', line 137 def index_list @index_list end |
#instrument_configurations ⇒ Object
(required) an array of Mspire::Mzml::InstrumentConfiguration objects
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# File 'lib/mspire/mzml.rb', line 123 def instrument_configurations @instrument_configurations end |
#io ⇒ Object
Returns the value of attribute io.
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# File 'lib/mspire/mzml.rb', line 136 def io @io end |
#referenceable_param_groups ⇒ Object
(optional) an array of CV::ReferenceableParamGroup objects
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# File 'lib/mspire/mzml.rb', line 111 def referenceable_param_groups @referenceable_param_groups end |
#run ⇒ Object
(required) an Mspire::Mzml::Run object
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# File 'lib/mspire/mzml.rb', line 129 def run @run end |
#samples ⇒ Object
(optional) an array of Mspire::Mzml::Sample objects
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# File 'lib/mspire/mzml.rb', line 114 def samples @samples end |
#scan_settings_list ⇒ Object
(optional) an array of Mspire::Mzml::ScanSettings objects
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# File 'lib/mspire/mzml.rb', line 120 def scan_settings_list @scan_settings_list end |
#software_list ⇒ Object
(required) an array of Mspire::Mzml::Software objects
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# File 'lib/mspire/mzml.rb', line 117 def software_list @software_list end |
#version ⇒ Object
(required) the Mzml document version
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# File 'lib/mspire/mzml.rb', line 95 def version @version end |
Class Method Details
.foreach(filename, &block) ⇒ Object
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# File 'lib/mspire/mzml.rb', line 220 def foreach(filename, &block) block or return enum_for(__method__, filename) open(filename) do |mzml| mzml.each(&block) end end |
.open(filename, &block) ⇒ Object
read-only right now
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# File 'lib/mspire/mzml.rb', line 214 def open(filename, &block) File.open(filename) do |io| block.call(self.new(io)) end end |
Instance Method Details
#create_index_list ⇒ Mspire::Mzml::IndexList
Reads through and captures start bytes
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# File 'lib/mspire/mzml.rb', line 325 def create_index_list indices_hash = @io.bookmark(true) do |inner_io| # sets to beginning of file indices = {:spectrum => {}, :chromatogram => {}} byte_total = 0 @io.each do |line| if md=%r{<(spectrum|chromatogram).*?id=['"](.*?)['"][ >]}.match(line) indices[md[1].to_sym][md[2]] = byte_total + md.pre_match.bytesize end byte_total += line.bytesize end indices end indices = indices_hash.map do |sym, hash| indices = Index.new ; ids = [] hash.each {|id, startbyte| ids << id ; indices << startbyte } indices.ids = ids ; indices.name = sym indices end IndexList.new(indices) end |
#each_spectrum(&block) ⇒ Object Also known as: each
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# File 'lib/mspire/mzml.rb', line 242 def each_spectrum(&block) block or return enum_for(__method__) (0...@index_list[:spectrum].size).each do |int| block.call(spectrum(int)) end #block_given? or return enum_for(__method__) #(0...@index_list[:spectrum].size).each do |int| # yield spectrum(int) #end end |
#each_spectrum_node(&block) ⇒ Object
returns the Nokogiri::XML::Node object associated with each spectrum
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# File 'lib/mspire/mzml.rb', line 254 def each_spectrum_node(&block) @index_list[:spectrum].each do |start_byte| block.call spectrum_node_from_start_byte(start_byte) end end |
#get_index_list ⇒ Array
reads or creates an index list
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# File 'lib/mspire/mzml.rb', line 349 def get_index_list read_index_list || create_index_list end |
#get_xml_string(start_byte, name = :spectrum) ⇒ Object
name can be :spectrum or :chromatogram
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# File 'lib/mspire/mzml.rb', line 229 def get_xml_string(start_byte, name=:spectrum) io.seek(start_byte) data = [] regexp = %r{</#{name}>} io.each_line do |line| data << line #unless (line.index('<binary') && line[-12..-1].include?('</binary>')) break if regexp.match(line) #end end data.join end |
#read_header! ⇒ Object
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# File 'lib/mspire/mzml.rb', line 168 def read_header! @io.rewind chunk_size = 2**12 loc = 0 string = '' while chunk = @io.read(chunk_size) string << chunk start_looking = ((loc-20) < 0) ? 0 : (loc-20) break if string[start_looking..-1] =~ /<(spectrum|chromatogram)/ loc += chunk_size end doc = Nokogiri::XML.parse(string, nil, @encoding, Parser::NOBLANKS) mzml_n = doc.root if mzml_n.name == 'indexedmzML' mzml_n = mzml_n.child end cv_list_n = mzml_n.child file_description_n = cv_list_n.next self.cvs = cv_list_n.children.map do |cv_n| Mspire::Mzml::CV.from_xml(cv_n) end self.file_description = Mspire::Mzml::FileDescription.from_xml(file_description_n) next_n = file_description_n.next loop do case next_n.name when 'referenceableParamGroupList' # get a hash ready when 'sampleList' # set objects when 'softwareList' # required # set objects when 'instrumentConfigurationList' # set objects when 'dataProcessingList' # set objects when 'run' # get defaults ready break end next_n = next_n.next end end |
#read_index_list ⇒ Mspire::Mzml::IndexList
mzML
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# File 'lib/mspire/mzml.rb', line 302 def read_index_list if offset=Mspire::Mzml::Index.index_offset(@io) @io.seek(offset) xml = Nokogiri::XML.parse(@io.read, nil, @encoding, Parser::NOBLANKS) index_list = xml.root num_indices = index_list['count'].to_i array = index_list.children.map do |index_n| #index = Index.new(index_n['name']) index = Index.new index.name = index_n['name'].to_sym ids = [] index_n.children.map do |offset_n| index << offset_n.text.to_i ids << offset_n['idRef'] end index.ids = ids index end IndexList.new(array) end end |
#size ⇒ Object
returns the number of spectra
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# File 'lib/mspire/mzml.rb', line 282 def size @index_list[:spectrum].size end |
#spectrum(arg) ⇒ Mspire::Spectrum Also known as: []
Returns a spectrum object.
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# File 'lib/mspire/mzml.rb', line 275 def spectrum(arg) start_byte = index_list[0].start_byte(arg) spec_n = spectrum_node_from_start_byte(start_byte) Mspire::Mzml::Spectrum.from_xml(spec_n) end |
#spectrum_from_scan_num(scan_num) ⇒ Mspire::Spectrum
Returns a spectrum object, or nil if not found.
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# File 'lib/mspire/mzml.rb', line 293 def spectrum_from_scan_num(scan_num) @scan_to_index ||= @index_list[0].create_scan_index raise ScanNumbersNotUnique if @scan_to_index == false raise ScanNumbersNotFound if @scan_to_index == nil spectrum(@scan_to_index[scan_num]) end |
#spectrum_node(index) ⇒ Object
returns the nokogiri xml node for the spectrum at that index
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# File 'lib/mspire/mzml.rb', line 263 def spectrum_node(index) spectrum_node_from_start_byte(@index_list[:spectrum][index]) end |
#spectrum_node_from_start_byte(start_byte) ⇒ Object
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# File 'lib/mspire/mzml.rb', line 267 def spectrum_node_from_start_byte(start_byte) xml = get_xml_string(start_byte, :spectrum) doc = Nokogiri::XML.parse(xml, nil, @encoding, Parser::NOBLANKS) doc.root end |
#to_plms1(use_scan_nums = true) ⇒ Object
will use scan numbers if use_scan_nums is true, otherwise it will use index numbers in place of scan nums
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# File 'lib/mspire/mzml/plms1.rb', line 8 def to_plms1(use_scan_nums=true) spectrum_index_list = self.index_list[:spectrum] scan_nums = if use_scan_nums spectrum_index_list.create_scan_to_index.keys else (0...spectrum_index_list.size).to_a end retention_times = self.enum_for(:each_spectrum_node).map do |xml_node| rt_xml_node=xml_node.xpath("scanList/scan/cvParam[@accession='MS:1000016']")[0] raise 'no retention time xml node' unless rt_xml_node retention_time = rt_xml_node['value'].to_f case rt_xml_node['unitName'] when 'minute' retention_time * 60 when 'second' retention_time else raise 'retention time must be in minutes or seconds (or add some code to handle)' end end # plms1 only requires that the obect respond to :each, giving a spectrum # object, so an Mzml object will work. Mspire::Plms1.new(scan_nums, retention_times, self) end |
#to_xml(filename = nil) ⇒ Object
Because mzml files are often very large, we try to avoid storing the entire object tree in memory before writing.
takes a filename and uses builder to write to it if no filename is given, returns a string
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# File 'lib/mspire/mzml.rb', line 358 def to_xml(filename=nil) # TODO: support indexed mzml files io = filename ? File.open(filename, 'w') : StringIO.new xml = Builder::XmlMarkup.new(:target => io, :indent => 2) xml.instruct! mzml_atts = Default::NAMESPACE.dup mzml_atts[:version] = @version || Default::VERSION mzml_atts[:accession] = @accession if @accession mzml_atts[:id] = @id if @id xml.mzML(mzml_atts) do |mzml_n| # the 'if' statements capture whether or not the list is required or not raise "#{self.class}#cvs must have > 0 Mspire::Mzml::CV objects" unless @cvs.size > 0 Mspire::Mzml::CV.list_xml(@cvs, mzml_n) @file_description.to_xml(mzml_n) if @referenceable_param_groups Mspire::Mzml::ReferenceableParamGroup.list_xml(@referenceable_param_groups, mzml_n) end if @samples Mspire::Mzml::Sample.list_xml(@samples, mzml_n) end Mspire::Mzml::Software.list_xml(@software_list, mzml_n) if @scan_settings_list && @scan_settings_list.size > 0 Mspire::Mzml::ScanSettings.list_xml(@scan_settings_list, mzml_n) end icl = Mspire::Mzml::InstrumentConfiguration.list_xml(@instrument_configurations, mzml_n) Mspire::Mzml::DataProcessing.list_xml(@data_processing_list, mzml_n) @run.to_xml(mzml_n) end if filename io.close self else io.string end end |