Package de.isas.mztab2.model
Class SmallMoleculeSummary
- java.lang.Object
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- de.isas.mztab2.model.SmallMoleculeSummary
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@Generated(value="io.swagger.codegen.languages.JavaClientCodegen", date="2021-01-02T19:25:37.430+01:00") public class SmallMoleculeSummary extends Object
The small molecule summary section is table-based, represented summarized quantitative information across assays and study variables, grouped by identification in rows. The small molecule section MUST always come after the metadata section. All table columns MUST be Tab separated. There MUST NOT be any empty cells; missing values MUST be reported using “null” for columns where Is Nullable = “True”. Each row of the small molecule section is intended to report one final result to be communicated in terms of a molecule that has been quantified. In many cases, this may be the molecule of biological interest, although in some cases, the final result could be a derivatized form as appropriate – although it is desirable for the database identifier(s) to reference to the biological (non-derivatized) form. In general, different adduct forms would generally be reported in the Small Molecule Feature section. The order of columns MUST follow the order specified below. All columns are MANDATORY except for “opt_” columns.
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Nested Class Summary
Nested Classes Modifier and Type Class Description static class
SmallMoleculeSummary.HeaderPrefixEnum
The small molecule table header prefix.static class
SmallMoleculeSummary.PrefixEnum
The small molecule table row prefix.static class
SmallMoleculeSummary.Properties
Property enumeration for SmallMoleculeSummary.
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Constructor Summary
Constructors Constructor Description SmallMoleculeSummary()
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description SmallMoleculeSummary
abundanceAssay(List<Double> abundanceAssay)
Builder method for abundanceAssay.SmallMoleculeSummary
abundanceStudyVariable(List<Double> abundanceStudyVariable)
Builder method for abundanceStudyVariable.SmallMoleculeSummary
abundanceVariationStudyVariable(List<Double> abundanceVariationStudyVariable)
Builder method for abundanceVariationStudyVariable.SmallMoleculeSummary
addAbundanceAssayItem(Double abundanceAssayItem)
Add a single abundanceAssayItem to the abundanceAssay collection.SmallMoleculeSummary
addAbundanceStudyVariableItem(Double abundanceStudyVariableItem)
Add a single abundanceStudyVariableItem to the abundanceStudyVariable collection.SmallMoleculeSummary
addAbundanceVariationStudyVariableItem(Double abundanceVariationStudyVariableItem)
Add a single abundanceVariationStudyVariableItem to the abundanceVariationStudyVariable collection.SmallMoleculeSummary
addAdductIonsItem(String adductIonsItem)
Add a single adductIonsItem to the adductIons collection.SmallMoleculeSummary
addChemicalFormulaItem(String chemicalFormulaItem)
Add a single chemicalFormulaItem to the chemicalFormula collection.SmallMoleculeSummary
addChemicalNameItem(String chemicalNameItem)
Add a single chemicalNameItem to the chemicalName collection.SmallMoleculeSummary
addCommentItem(Comment commentItem)
Add a single commentItem to the comment collection.SmallMoleculeSummary
addDatabaseIdentifierItem(String databaseIdentifierItem)
Add a single databaseIdentifierItem to the databaseIdentifier collection.SmallMoleculeSummary
addInchiItem(String inchiItem)
Add a single inchiItem to the inchi collection.SmallMoleculeSummary
addOptItem(OptColumnMapping optItem)
Add a single optItem to the opt collection.SmallMoleculeSummary
addSmfIdRefsItem(Integer smfIdRefsItem)
Add a single smfIdRefsItem to the smfIdRefs collection.SmallMoleculeSummary
addSmilesItem(String smilesItem)
Add a single smilesItem to the smiles collection.SmallMoleculeSummary
addTheoreticalNeutralMassItem(Double theoreticalNeutralMassItem)
Add a single theoreticalNeutralMassItem to the theoreticalNeutralMass collection.SmallMoleculeSummary
adductIons(List<String> adductIons)
Builder method for adductIons.SmallMoleculeSummary
addUriItem(String uriItem)
Add a single uriItem to the uri collection.SmallMoleculeSummary
bestIdConfidenceMeasure(Parameter bestIdConfidenceMeasure)
Builder method for bestIdConfidenceMeasure.SmallMoleculeSummary
bestIdConfidenceValue(Double bestIdConfidenceValue)
Builder method for bestIdConfidenceValue.SmallMoleculeSummary
chemicalFormula(List<String> chemicalFormula)
Builder method for chemicalFormula.SmallMoleculeSummary
chemicalName(List<String> chemicalName)
Builder method for chemicalName.SmallMoleculeSummary
comment(List<Comment> comment)
Builder method for comment.SmallMoleculeSummary
databaseIdentifier(List<String> databaseIdentifier)
Builder method for databaseIdentifier.boolean
equals(Object o)
List<Double>
getAbundanceAssay()
The small molecule’s abundance in every assay described in the metadata section MUST be reported.List<Double>
getAbundanceStudyVariable()
The small molecule’s abundance in all the study variables described in the metadata section (study_variable[1-n]_average_function), calculated using the method as described in the Metadata section (default = arithmetic mean across assays).List<Double>
getAbundanceVariationStudyVariable()
A measure of the variability of the study variable abundance measurement, calculated using the method as described in the metadata section (study_variable[1-n]_average_function), with a default = arithmethic co-efficient of variation of the small molecule’s abundance in the given study variable.List<String>
getAdductIons()
A “|” separated list of detected adducts for this this molecule, following the general style in the 2013 IUPAC recommendations on terms relating to MS e.g.@Valid Parameter
getBestIdConfidenceMeasure()
The approach or database search that identified this small molecule with highest confidence.Double
getBestIdConfidenceValue()
The best confidence measure in identification (for this type of score) for the given small molecule across all assays.List<String>
getChemicalFormula()
A list of “|” separated potential chemical formulae of the reported compound.List<String>
getChemicalName()
A list of “|” separated possible chemical/common names for the small molecule, or general description if a chemical name is unavailable.@Valid List<Comment>
getComment()
Get comment.List<String>
getDatabaseIdentifier()
A list of “|” separated possible identifiers for the small molecule; multiple values MUST only be provided to indicate ambiguity in the identification of the molecule and not to demonstrate different identifier types for the same molecule.SmallMoleculeSummary.HeaderPrefixEnum
getHeaderPrefix()
The small molecule table header prefix.List<String>
getInchi()
A list of “|” separated potential standard IUPAC International Chemical Identifier (InChI) of the given substance.@Valid List<OptColumnMapping>
getOpt()
Additional columns can be added to the end of the small molecule table.SmallMoleculeSummary.PrefixEnum
getPrefix()
The small molecule table row prefix.String
getReliability()
The reliability of the given small molecule identification.List<Integer>
getSmfIdRefs()
References to all the features on which quantitation has been based (SMF elements) via referencing SMF_ID values.List<String>
getSmiles()
A list of “|” separated potential molecule structures in the simplified molecular-input line-entry system (SMILES) for the small molecule.@NotNull Integer
getSmlId()
A within file unique identifier for the small molecule.List<Double>
getTheoreticalNeutralMass()
The small molecule’s precursor’s theoretical neutral mass.List<String>
getUri()
A URI pointing to the small molecule’s entry in a reference database (e.g., the small molecule’s HMDB or KEGG entry).int
hashCode()
SmallMoleculeSummary
inchi(List<String> inchi)
Builder method for inchi.SmallMoleculeSummary
opt(List<OptColumnMapping> opt)
Builder method for opt.SmallMoleculeSummary
reliability(String reliability)
Builder method for reliability.void
setAbundanceAssay(List<Double> abundanceAssay)
Set abundanceAssay.void
setAbundanceStudyVariable(List<Double> abundanceStudyVariable)
Set abundanceStudyVariable.void
setAbundanceVariationStudyVariable(List<Double> abundanceVariationStudyVariable)
Set abundanceVariationStudyVariable.void
setAdductIons(List<String> adductIons)
Set adductIons.void
setBestIdConfidenceMeasure(Parameter bestIdConfidenceMeasure)
Set bestIdConfidenceMeasure.void
setBestIdConfidenceValue(Double bestIdConfidenceValue)
Set bestIdConfidenceValue.void
setChemicalFormula(List<String> chemicalFormula)
Set chemicalFormula.void
setChemicalName(List<String> chemicalName)
Set chemicalName.void
setComment(List<Comment> comment)
Set comment.void
setDatabaseIdentifier(List<String> databaseIdentifier)
Set databaseIdentifier.void
setInchi(List<String> inchi)
Set inchi.void
setOpt(List<OptColumnMapping> opt)
Set opt.void
setReliability(String reliability)
Set reliability.void
setSmfIdRefs(List<Integer> smfIdRefs)
Set smfIdRefs.void
setSmiles(List<String> smiles)
Set smiles.void
setSmlId(Integer smlId)
Set smlId.void
setTheoreticalNeutralMass(List<Double> theoreticalNeutralMass)
Set theoreticalNeutralMass.void
setUri(List<String> uri)
Set uri.SmallMoleculeSummary
smfIdRefs(List<Integer> smfIdRefs)
Builder method for smfIdRefs.SmallMoleculeSummary
smiles(List<String> smiles)
Builder method for smiles.SmallMoleculeSummary
smlId(Integer smlId)
Builder method for smlId.SmallMoleculeSummary
theoreticalNeutralMass(List<Double> theoreticalNeutralMass)
Builder method for theoreticalNeutralMass.String
toString()
SmallMoleculeSummary
uri(List<String> uri)
Builder method for uri.
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Constructor Detail
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SmallMoleculeSummary
public SmallMoleculeSummary()
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Method Detail
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getPrefix
public SmallMoleculeSummary.PrefixEnum getPrefix()
The small molecule table row prefix. SML MUST be used for rows of the small molecule table.- Returns:
- prefix
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getHeaderPrefix
public SmallMoleculeSummary.HeaderPrefixEnum getHeaderPrefix()
The small molecule table header prefix. SMH MUST be used for the small molecule table header line (the column labels).- Returns:
- headerPrefix
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smlId
public SmallMoleculeSummary smlId(Integer smlId)
Builder method for smlId.- Parameters:
smlId
- aInteger
parameter.- Returns:
- SmallMoleculeSummary
- See Also:
SmallMoleculeSummary#setSmlId for specification examples
,SmallMoleculeSummary#getSmlId for validation constraints
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getSmlId
@NotNull public @NotNull Integer getSmlId()
A within file unique identifier for the small molecule.- Returns:
- smlId
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setSmlId
public void setSmlId(Integer smlId)
Set smlId.mzTab-M specification example(s):
SMH SML_ID … SML 1 … SML 2 …
- Parameters:
smlId
- aInteger
parameter.- See Also:
SmallMoleculeSummary#getSmlId for validation constraints
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smfIdRefs
public SmallMoleculeSummary smfIdRefs(List<Integer> smfIdRefs)
Builder method for smfIdRefs.- Parameters:
smfIdRefs
- aList<Integer>
parameter.- Returns:
- SmallMoleculeSummary
- See Also:
SmallMoleculeSummary#setSmfIdRefs for specification examples
,SmallMoleculeSummary#getSmfIdRefs for validation constraints
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addSmfIdRefsItem
public SmallMoleculeSummary addSmfIdRefsItem(Integer smfIdRefsItem)
Add a single smfIdRefsItem to the smfIdRefs collection.- Parameters:
smfIdRefsItem
- aInteger
parameter.- Returns:
- SmallMoleculeSummary
- See Also:
SmallMoleculeSummary#getSmfIdRefs for validation constraints
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getSmfIdRefs
public List<Integer> getSmfIdRefs()
References to all the features on which quantitation has been based (SMF elements) via referencing SMF_ID values. Multiple values SHOULD be provided as a “|” separated list. This MAY be null only if this is a Summary file.- Returns:
- smfIdRefs
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setSmfIdRefs
public void setSmfIdRefs(List<Integer> smfIdRefs)
Set smfIdRefs.mzTab-M specification example(s):
SMH SML_ID SMF_ID_REFS SML 1 2|3|11…
- Parameters:
smfIdRefs
- aList<Integer>
parameter.- See Also:
SmallMoleculeSummary#getSmfIdRefs for validation constraints
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databaseIdentifier
public SmallMoleculeSummary databaseIdentifier(List<String> databaseIdentifier)
Builder method for databaseIdentifier.- Parameters:
databaseIdentifier
- aList<String>
parameter.- Returns:
- SmallMoleculeSummary
- See Also:
SmallMoleculeSummary#setDatabaseIdentifier for specification examples
,SmallMoleculeSummary#getDatabaseIdentifier for validation constraints
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addDatabaseIdentifierItem
public SmallMoleculeSummary addDatabaseIdentifierItem(String databaseIdentifierItem)
Add a single databaseIdentifierItem to the databaseIdentifier collection.- Parameters:
databaseIdentifierItem
- aString
parameter.- Returns:
- SmallMoleculeSummary
- See Also:
SmallMoleculeSummary#getDatabaseIdentifier for validation constraints
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getDatabaseIdentifier
public List<String> getDatabaseIdentifier()
A list of “|” separated possible identifiers for the small molecule; multiple values MUST only be provided to indicate ambiguity in the identification of the molecule and not to demonstrate different identifier types for the same molecule. Alternative identifiers for the same molecule MAY be provided as optional columns. The database identifier must be preceded by the resource description (prefix) followed by a colon, as specified in the metadata section. A null value MAY be provided if the identification is sufficiently ambiguous as to be meaningless for reporting or the small molecule has not been identified.- Returns:
- databaseIdentifier
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setDatabaseIdentifier
public void setDatabaseIdentifier(List<String> databaseIdentifier)
Set databaseIdentifier.mzTab-M specification example(s):
A list of “|” separated possible identifiers for the small molecule; multiple values MUST only be provided to indicate ambiguity in the identification of the molecule and not to demonstrate different identifier types for the same molecule. Alternative identifiers for the same molecule MAY be provided as optional columns. The database identifier must be preceded by the resource description (prefix) followed by a colon, as specified in the metadata section. A null value MAY be provided if the identification is sufficiently ambiguous as to be meaningless for reporting or the small molecule has not been identified.
- Parameters:
databaseIdentifier
- aList<String>
parameter.- See Also:
SmallMoleculeSummary#getDatabaseIdentifier for validation constraints
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chemicalFormula
public SmallMoleculeSummary chemicalFormula(List<String> chemicalFormula)
Builder method for chemicalFormula.- Parameters:
chemicalFormula
- aList<String>
parameter.- Returns:
- SmallMoleculeSummary
- See Also:
SmallMoleculeSummary#setChemicalFormula for specification examples
,SmallMoleculeSummary#getChemicalFormula for validation constraints
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addChemicalFormulaItem
public SmallMoleculeSummary addChemicalFormulaItem(String chemicalFormulaItem)
Add a single chemicalFormulaItem to the chemicalFormula collection.- Parameters:
chemicalFormulaItem
- aString
parameter.- Returns:
- SmallMoleculeSummary
- See Also:
SmallMoleculeSummary#getChemicalFormula for validation constraints
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getChemicalFormula
public List<String> getChemicalFormula()
A list of “|” separated potential chemical formulae of the reported compound. The number of values provided MUST match the number of entities reported under “database_identifier”, even if this leads to redundant reporting of information (i.e. if ambiguity can be resolved in the chemical formula), and the validation software will throw an error if the number of “|” symbols does not match. “null” values between bars are allowed. This should be specified in Hill notation (EA Hill 1900), i.e. elements in the order C, H and then alphabetically all other elements. Counts of one may be omitted. Elements should be capitalized properly to avoid confusion (e.g., “CO” vs. “Co”). The chemical formula reported should refer to the neutral form. Example: N-acetylglucosamine would be encoded by the string “C8H15NO6”.- Returns:
- chemicalFormula
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setChemicalFormula
public void setChemicalFormula(List<String> chemicalFormula)
Set chemicalFormula.mzTab-M specification example(s):
SMH SML_ID … chemical_formula … SML 1 … C17H20N4O2 …
- Parameters:
chemicalFormula
- aList<String>
parameter.- See Also:
SmallMoleculeSummary#getChemicalFormula for validation constraints
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smiles
public SmallMoleculeSummary smiles(List<String> smiles)
Builder method for smiles.- Parameters:
smiles
- aList<String>
parameter.- Returns:
- SmallMoleculeSummary
- See Also:
SmallMoleculeSummary#setSmiles for specification examples
,SmallMoleculeSummary#getSmiles for validation constraints
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addSmilesItem
public SmallMoleculeSummary addSmilesItem(String smilesItem)
Add a single smilesItem to the smiles collection.- Parameters:
smilesItem
- aString
parameter.- Returns:
- SmallMoleculeSummary
- See Also:
SmallMoleculeSummary#getSmiles for validation constraints
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getSmiles
public List<String> getSmiles()
A list of “|” separated potential molecule structures in the simplified molecular-input line-entry system (SMILES) for the small molecule. The number of values provided MUST match the number of entities reported under “database_identifier”, and the validation software will throw an error if the number of “|” symbols does not match. “null” values between bars are allowed.- Returns:
- smiles
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setSmiles
public void setSmiles(List<String> smiles)
Set smiles.mzTab-M specification example(s):
SMH SML_ID … chemical_formula smiles … SML 1 … C17H20N4O2 C1=CC=C(C=C1)CCNC(=O)CCNNC(=O)C2=CC=NC=C2 …
- Parameters:
smiles
- aList<String>
parameter.- See Also:
SmallMoleculeSummary#getSmiles for validation constraints
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inchi
public SmallMoleculeSummary inchi(List<String> inchi)
Builder method for inchi.- Parameters:
inchi
- aList<String>
parameter.- Returns:
- SmallMoleculeSummary
- See Also:
SmallMoleculeSummary#setInchi for specification examples
,SmallMoleculeSummary#getInchi for validation constraints
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addInchiItem
public SmallMoleculeSummary addInchiItem(String inchiItem)
Add a single inchiItem to the inchi collection.- Parameters:
inchiItem
- aString
parameter.- Returns:
- SmallMoleculeSummary
- See Also:
SmallMoleculeSummary#getInchi for validation constraints
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getInchi
public List<String> getInchi()
A list of “|” separated potential standard IUPAC International Chemical Identifier (InChI) of the given substance. The number of values provided MUST match the number of entities reported under “database_identifier”, even if this leads to redundant information being reported (i.e. if ambiguity can be resolved in the InChi), and the validation software will throw an error if the number of “|” symbols does not match. “null” values between bars are allowed.- Returns:
- inchi
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setInchi
public void setInchi(List<String> inchi)
Set inchi.mzTab-M specification example(s):
SMH SML_ID … chemical_formula … inchi … SML 1 … C17H20N4O2 … InChI=1S/C17H20N4O2/c22-16(19-12-6-14-4-2-1-3-5-14)9-13-20-21-17(23)15-7-10-18-11-8-15/h1-5,7-8,10-11,20H,6,9,12-13H2,(H,19,22)(H,21,23) …
- Parameters:
inchi
- aList<String>
parameter.- See Also:
SmallMoleculeSummary#getInchi for validation constraints
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chemicalName
public SmallMoleculeSummary chemicalName(List<String> chemicalName)
Builder method for chemicalName.- Parameters:
chemicalName
- aList<String>
parameter.- Returns:
- SmallMoleculeSummary
- See Also:
SmallMoleculeSummary#setChemicalName for specification examples
,SmallMoleculeSummary#getChemicalName for validation constraints
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addChemicalNameItem
public SmallMoleculeSummary addChemicalNameItem(String chemicalNameItem)
Add a single chemicalNameItem to the chemicalName collection.- Parameters:
chemicalNameItem
- aString
parameter.- Returns:
- SmallMoleculeSummary
- See Also:
SmallMoleculeSummary#getChemicalName for validation constraints
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getChemicalName
public List<String> getChemicalName()
A list of “|” separated possible chemical/common names for the small molecule, or general description if a chemical name is unavailable. Multiple names are only to demonstrate ambiguity in the identification. The number of values provided MUST match the number of entities reported under “database_identifier”, and the validation software will throw an error if the number of “|” symbols does not match. “null” values between bars are allowed.- Returns:
- chemicalName
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setChemicalName
public void setChemicalName(List<String> chemicalName)
Set chemicalName.mzTab-M specification example(s):
SMH SML_ID … description … SML 1 … N-(2-phenylethyl)-3-[2-(pyridine-4-carbonyl)hydrazinyl]propanamide …
- Parameters:
chemicalName
- aList<String>
parameter.- See Also:
SmallMoleculeSummary#getChemicalName for validation constraints
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uri
public SmallMoleculeSummary uri(List<String> uri)
Builder method for uri.- Parameters:
uri
- aList<String>
parameter.- Returns:
- SmallMoleculeSummary
- See Also:
SmallMoleculeSummary#setUri for specification examples
,SmallMoleculeSummary#getUri for validation constraints
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addUriItem
public SmallMoleculeSummary addUriItem(String uriItem)
Add a single uriItem to the uri collection.- Parameters:
uriItem
- aString
parameter.- Returns:
- SmallMoleculeSummary
- See Also:
SmallMoleculeSummary#getUri for validation constraints
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getUri
public List<String> getUri()
A URI pointing to the small molecule’s entry in a reference database (e.g., the small molecule’s HMDB or KEGG entry). The number of values provided MUST match the number of entities reported under “database_identifier”, and the validation software will throw an error if the number of “|” symbols does not match. “null” values between bars are allowed.- Returns:
- uri
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setUri
public void setUri(List<String> uri)
Set uri.mzTab-M specification example(s):
SMH SML_ID … uri … SML 1 … http://www.genome.jp/dbget-bin/www_bget?cpd:C00031 … SML 2 … http://www.hmdb.ca/metabolites/HMDB0001847 … SML 3 … http://identifiers.org/hmdb/HMDB0001847 …
- Parameters:
uri
- aList<String>
parameter.- See Also:
SmallMoleculeSummary#getUri for validation constraints
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theoreticalNeutralMass
public SmallMoleculeSummary theoreticalNeutralMass(List<Double> theoreticalNeutralMass)
Builder method for theoreticalNeutralMass.- Parameters:
theoreticalNeutralMass
- aList<Double>
parameter.- Returns:
- SmallMoleculeSummary
- See Also:
SmallMoleculeSummary#setTheoreticalNeutralMass for specification examples
,SmallMoleculeSummary#getTheoreticalNeutralMass for validation constraints
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addTheoreticalNeutralMassItem
public SmallMoleculeSummary addTheoreticalNeutralMassItem(Double theoreticalNeutralMassItem)
Add a single theoreticalNeutralMassItem to the theoreticalNeutralMass collection.- Parameters:
theoreticalNeutralMassItem
- aDouble
parameter.- Returns:
- SmallMoleculeSummary
- See Also:
SmallMoleculeSummary#getTheoreticalNeutralMass for validation constraints
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getTheoreticalNeutralMass
public List<Double> getTheoreticalNeutralMass()
The small molecule’s precursor’s theoretical neutral mass. The number of values provided MUST match the number of entities reported under “database_identifier”, and the validation software will throw an error if the number of “|” symbols does not match. “null” values (in general and between bars) are allowed for molecules that have not been identified only, or for molecules where the neutral mass cannot be calculated. In these cases, the SML entry SHOULD reference features in which exp_mass_to_charge values are captured.- Returns:
- theoreticalNeutralMass
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setTheoreticalNeutralMass
public void setTheoreticalNeutralMass(List<Double> theoreticalNeutralMass)
Set theoreticalNeutralMass.mzTab-M specification example(s):
SMH SML_ID … theoretical_neutral_mass … SML 1 … 1234.5 …
- Parameters:
theoreticalNeutralMass
- aList<Double>
parameter.- See Also:
SmallMoleculeSummary#getTheoreticalNeutralMass for validation constraints
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adductIons
public SmallMoleculeSummary adductIons(List<String> adductIons)
Builder method for adductIons.- Parameters:
adductIons
- aList<String>
parameter.- Returns:
- SmallMoleculeSummary
- See Also:
SmallMoleculeSummary#setAdductIons for specification examples
,SmallMoleculeSummary#getAdductIons for validation constraints
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addAdductIonsItem
public SmallMoleculeSummary addAdductIonsItem(String adductIonsItem)
Add a single adductIonsItem to the adductIons collection.- Parameters:
adductIonsItem
- aString
parameter.- Returns:
- SmallMoleculeSummary
- See Also:
SmallMoleculeSummary#getAdductIons for validation constraints
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getAdductIons
public List<String> getAdductIons()
A “|” separated list of detected adducts for this this molecule, following the general style in the 2013 IUPAC recommendations on terms relating to MS e.g. [M+H]1+, [M+Na]1+, [M+NH4]1+, [M-H]1-, [M+Cl]1-, [M+H]1+. If the adduct classification is ambiguous with regards to identification evidence it MAY be null.- Returns:
- adductIons
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setAdductIons
public void setAdductIons(List<String> adductIons)
Set adductIons.mzTab-M specification example(s):
SMH SML_ID … adduct_ions … SML 1 … [M+H]1+ | [M+Na]1+ …
- Parameters:
adductIons
- aList<String>
parameter.- See Also:
SmallMoleculeSummary#getAdductIons for validation constraints
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reliability
public SmallMoleculeSummary reliability(String reliability)
Builder method for reliability.- Parameters:
reliability
- aString
parameter.- Returns:
- SmallMoleculeSummary
- See Also:
SmallMoleculeSummary#setReliability for specification examples
,SmallMoleculeSummary#getReliability for validation constraints
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getReliability
public String getReliability()
The reliability of the given small molecule identification. This must be supplied by the resource and MUST be reported as an integer between 1-4: identified metabolite (1) putatively annotated compound (2) putatively characterized compound class (3) unknown compound (4) These MAY be replaced using a suitable CV term in the metadata section e.g. to use MSI recommendation levels (see Section 6.2.57 for details). The following CV terms are already available within the PSI MS CV. Future schemes may be implemented by extending the PSI MS CV with new terms and associated levels. The MSI has recently discussed an extension of the original four level scheme into a five level scheme MS:1002896 (compound identification confidence level) with levels isolated, pure compound, full stereochemistry (0) reference standard match or full 2D structure (1) unambiguous diagnostic evidence (literature, database) (2) most likely structure, including isomers, substance class or substructure match (3) unknown compound (4) For high-resolution MS, the following term and its levels may be used: MS:1002955 (hr-ms compound identification confidence level) with levels confirmed structure (1) probable structure (2) unambiguous ms library match (2a) diagnostic evidence (2b) tentative candidates (3) unequivocal molecular formula (4) exact mass (5) A String data type is set to allow for different systems to be specified in the metadata section.- Returns:
- reliability
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setReliability
public void setReliability(String reliability)
Set reliability.mzTab-M specification example(s):
SMH identifier … reliability … SML 1 … 3 … or MTD small_molecule-identification_reliability [MS, MS:1002896, compound identification confidence level,] … SMH identifier … reliability … SML 1 … 0 … or MTD small_molecule-identification_reliability [MS, MS:1002955, hr-ms compound identification confidence level,] … SMH identifier … reliability … SML 1 … 2a …
- Parameters:
reliability
- aString
parameter.- See Also:
SmallMoleculeSummary#getReliability for validation constraints
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bestIdConfidenceMeasure
public SmallMoleculeSummary bestIdConfidenceMeasure(Parameter bestIdConfidenceMeasure)
Builder method for bestIdConfidenceMeasure.- Parameters:
bestIdConfidenceMeasure
- aParameter
parameter.- Returns:
- SmallMoleculeSummary
- See Also:
SmallMoleculeSummary#setBestIdConfidenceMeasure for specification examples
,SmallMoleculeSummary#getBestIdConfidenceMeasure for validation constraints
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getBestIdConfidenceMeasure
@Valid public @Valid Parameter getBestIdConfidenceMeasure()
The approach or database search that identified this small molecule with highest confidence.- Returns:
- bestIdConfidenceMeasure
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setBestIdConfidenceMeasure
public void setBestIdConfidenceMeasure(Parameter bestIdConfidenceMeasure)
Set bestIdConfidenceMeasure.- Parameters:
bestIdConfidenceMeasure
- aParameter
parameter.- See Also:
SmallMoleculeSummary#getBestIdConfidenceMeasure for validation constraints
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bestIdConfidenceValue
public SmallMoleculeSummary bestIdConfidenceValue(Double bestIdConfidenceValue)
Builder method for bestIdConfidenceValue.- Parameters:
bestIdConfidenceValue
- aDouble
parameter.- Returns:
- SmallMoleculeSummary
- See Also:
SmallMoleculeSummary#setBestIdConfidenceValue for specification examples
,SmallMoleculeSummary#getBestIdConfidenceValue for validation constraints
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getBestIdConfidenceValue
public Double getBestIdConfidenceValue()
The best confidence measure in identification (for this type of score) for the given small molecule across all assays. The type of score MUST be defined in the metadata section. If the small molecule was not identified by the specified search engine, “null” MUST be reported. If the confidence measure does not report a numerical confidence value, “null” SHOULD be reported.- Returns:
- bestIdConfidenceValue
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setBestIdConfidenceValue
public void setBestIdConfidenceValue(Double bestIdConfidenceValue)
Set bestIdConfidenceValue.mzTab-M specification example(s):
SMH SML_ID … best_id_confidence_value … SML 1 … 0.7 …
- Parameters:
bestIdConfidenceValue
- aDouble
parameter.- See Also:
SmallMoleculeSummary#getBestIdConfidenceValue for validation constraints
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abundanceAssay
public SmallMoleculeSummary abundanceAssay(List<Double> abundanceAssay)
Builder method for abundanceAssay.- Parameters:
abundanceAssay
- aList<Double>
parameter.- Returns:
- SmallMoleculeSummary
- See Also:
SmallMoleculeSummary#setAbundanceAssay for specification examples
,SmallMoleculeSummary#getAbundanceAssay for validation constraints
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addAbundanceAssayItem
public SmallMoleculeSummary addAbundanceAssayItem(Double abundanceAssayItem)
Add a single abundanceAssayItem to the abundanceAssay collection.- Parameters:
abundanceAssayItem
- aDouble
parameter.- Returns:
- SmallMoleculeSummary
- See Also:
SmallMoleculeSummary#getAbundanceAssay for validation constraints
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getAbundanceAssay
public List<Double> getAbundanceAssay()
The small molecule’s abundance in every assay described in the metadata section MUST be reported. Null or zero values may be reported as appropriate. "null" SHOULD be used to report missing quantities, while zero SHOULD be used to indicate a present but not reliably quantifiable value (e.g. below a minimum noise threshold).- Returns:
- abundanceAssay
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setAbundanceAssay
public void setAbundanceAssay(List<Double> abundanceAssay)
Set abundanceAssay.mzTab-M specification example(s):
SMH SML_ID … abundance_assay[1] … SML 1 … 0.3 …
- Parameters:
abundanceAssay
- aList<Double>
parameter.- See Also:
SmallMoleculeSummary#getAbundanceAssay for validation constraints
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abundanceStudyVariable
public SmallMoleculeSummary abundanceStudyVariable(List<Double> abundanceStudyVariable)
Builder method for abundanceStudyVariable.- Parameters:
abundanceStudyVariable
- aList<Double>
parameter.- Returns:
- SmallMoleculeSummary
- See Also:
SmallMoleculeSummary#setAbundanceStudyVariable for specification examples
,SmallMoleculeSummary#getAbundanceStudyVariable for validation constraints
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addAbundanceStudyVariableItem
public SmallMoleculeSummary addAbundanceStudyVariableItem(Double abundanceStudyVariableItem)
Add a single abundanceStudyVariableItem to the abundanceStudyVariable collection.- Parameters:
abundanceStudyVariableItem
- aDouble
parameter.- Returns:
- SmallMoleculeSummary
- See Also:
SmallMoleculeSummary#getAbundanceStudyVariable for validation constraints
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getAbundanceStudyVariable
public List<Double> getAbundanceStudyVariable()
The small molecule’s abundance in all the study variables described in the metadata section (study_variable[1-n]_average_function), calculated using the method as described in the Metadata section (default = arithmetic mean across assays). Null or zero values may be reported as appropriate. "null" SHOULD be used to report missing quantities, while zero SHOULD be used to indicate a present but not reliably quantifiable value (e.g. below a minimum noise threshold).- Returns:
- abundanceStudyVariable
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setAbundanceStudyVariable
public void setAbundanceStudyVariable(List<Double> abundanceStudyVariable)
Set abundanceStudyVariable.mzTab-M specification example(s):
SMH SML_ID … abundance_study_variable[1] … SML 1 … 0.3 …
- Parameters:
abundanceStudyVariable
- aList<Double>
parameter.- See Also:
SmallMoleculeSummary#getAbundanceStudyVariable for validation constraints
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abundanceVariationStudyVariable
public SmallMoleculeSummary abundanceVariationStudyVariable(List<Double> abundanceVariationStudyVariable)
Builder method for abundanceVariationStudyVariable.- Parameters:
abundanceVariationStudyVariable
- aList<Double>
parameter.- Returns:
- SmallMoleculeSummary
- See Also:
SmallMoleculeSummary#setAbundanceVariationStudyVariable for specification examples
,SmallMoleculeSummary#getAbundanceVariationStudyVariable for validation constraints
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addAbundanceVariationStudyVariableItem
public SmallMoleculeSummary addAbundanceVariationStudyVariableItem(Double abundanceVariationStudyVariableItem)
Add a single abundanceVariationStudyVariableItem to the abundanceVariationStudyVariable collection.- Parameters:
abundanceVariationStudyVariableItem
- aDouble
parameter.- Returns:
- SmallMoleculeSummary
- See Also:
SmallMoleculeSummary#getAbundanceVariationStudyVariable for validation constraints
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getAbundanceVariationStudyVariable
public List<Double> getAbundanceVariationStudyVariable()
A measure of the variability of the study variable abundance measurement, calculated using the method as described in the metadata section (study_variable[1-n]_average_function), with a default = arithmethic co-efficient of variation of the small molecule’s abundance in the given study variable.- Returns:
- abundanceVariationStudyVariable
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setAbundanceVariationStudyVariable
public void setAbundanceVariationStudyVariable(List<Double> abundanceVariationStudyVariable)
Set abundanceVariationStudyVariable.mzTab-M specification example(s):
SMH SML_ID … abundance_study_variable[1] abundance_variation_study_variable[1] … SML 1 … 0.3 0.04 …
- Parameters:
abundanceVariationStudyVariable
- aList<Double>
parameter.- See Also:
SmallMoleculeSummary#getAbundanceVariationStudyVariable for validation constraints
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opt
public SmallMoleculeSummary opt(List<OptColumnMapping> opt)
Builder method for opt.- Parameters:
opt
- aList<OptColumnMapping>
parameter.- Returns:
- SmallMoleculeSummary
- See Also:
SmallMoleculeSummary#setOpt for specification examples
,SmallMoleculeSummary#getOpt for validation constraints
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addOptItem
public SmallMoleculeSummary addOptItem(OptColumnMapping optItem)
Add a single optItem to the opt collection.- Parameters:
optItem
- aOptColumnMapping
parameter.- Returns:
- SmallMoleculeSummary
- See Also:
SmallMoleculeSummary#getOpt for validation constraints
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getOpt
@Valid public @Valid List<OptColumnMapping> getOpt()
Additional columns can be added to the end of the small molecule table. These column headers MUST start with the prefix “opt_” followed by the {identifier} of the object they reference: assay, study variable, MS run or “global” (if the value relates to all replicates). Column names MUST only contain the following characters: ‘A’-‘Z’, ‘a’-‘z’, ‘0’-‘9’, ‘’, ‘-’, ‘[’, ‘]’, and ‘:’. CV parameter accessions MAY be used for optional columns following the format: opt{identifier}_cv_{accession}_\{parameter name}. Spaces within the parameter’s name MUST be replaced by ‘_’.- Returns:
- opt
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setOpt
public void setOpt(List<OptColumnMapping> opt)
Set opt.mzTab-M specification example(s):
SMH SML_ID … opt_assay[1]_my_value … opt_global_another_value SML 1 … My value … some other value
- Parameters:
opt
- aList<OptColumnMapping>
parameter.- See Also:
SmallMoleculeSummary#getOpt for validation constraints
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comment
public SmallMoleculeSummary comment(List<Comment> comment)
Builder method for comment.- Parameters:
comment
- aList<Comment>
parameter.- Returns:
- SmallMoleculeSummary
- See Also:
SmallMoleculeSummary#setComment for specification examples
,SmallMoleculeSummary#getComment for validation constraints
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addCommentItem
public SmallMoleculeSummary addCommentItem(Comment commentItem)
Add a single commentItem to the comment collection.- Parameters:
commentItem
- aComment
parameter.- Returns:
- SmallMoleculeSummary
- See Also:
SmallMoleculeSummary#getComment for validation constraints
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getComment
@Valid public @Valid List<Comment> getComment()
Get comment.
- Returns:
- comment
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setComment
public void setComment(List<Comment> comment)
Set comment.- Parameters:
comment
- aList<Comment>
parameter.- See Also:
SmallMoleculeSummary#getComment for validation constraints
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