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Fixed #715 - parse compound information file (*.CID)
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172 changes: 172 additions & 0 deletions
172
...g/eclipse/chemclipse/msd/converter/supplier/amdis/converter/misc/CompoundInformation.java
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,172 @@ | ||
| /******************************************************************************* | ||
| * Copyright (c) 2021 Lablicate GmbH. | ||
| * | ||
| * All rights reserved. This program and the accompanying materials | ||
| * are made available under the terms of the Eclipse Public License v1.0 | ||
| * which accompanies this distribution, and is available at | ||
| * http://www.eclipse.org/legal/epl-v10.html | ||
| * | ||
| * Contributors: | ||
| * Philip Wenig - initial API and implementation | ||
| *******************************************************************************/ | ||
| package org.eclipse.chemclipse.msd.converter.supplier.amdis.converter.misc; | ||
|
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| import java.util.HashSet; | ||
| import java.util.Set; | ||
|
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| /** | ||
| * Example in *.CID file: | ||
| * --- | ||
| * |C106-50-3 |FC6H8N2 | ||
| * 1,4-Benzenediamine | ||
| * --- | ||
| * |C4128-17-0 |FC17H28O2 |RI1840 |RT12.8 | ||
| * 2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-, acetate, (E,E)- | ||
| */ | ||
| public class CompoundInformation { | ||
|
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| private String casNumber = ""; | ||
| private String formula = ""; | ||
| private String retentionTime = ""; | ||
| private String retentionIndex = ""; | ||
| private String retentionWindow = ""; | ||
| private String signalToNoise = ""; | ||
| private String chemicalClass = ""; | ||
| private String referenceConcentration = ""; | ||
| private String responseFactor = ""; | ||
| private String minMatchFactor = ""; | ||
| private String number = ""; | ||
| private String name = ""; | ||
| private Set<String> miscellaneous = new HashSet<>(); | ||
| private Set<String> synonyms = new HashSet<>(); | ||
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| public String getCasNumber() { | ||
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| return casNumber; | ||
| } | ||
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| public void setCasNumber(String casNumber) { | ||
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| this.casNumber = casNumber; | ||
| } | ||
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| public String getFormula() { | ||
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| return formula; | ||
| } | ||
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| public void setFormula(String formula) { | ||
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| this.formula = formula; | ||
| } | ||
|
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| public String getRetentionTime() { | ||
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| return retentionTime; | ||
| } | ||
|
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| public void setRetentionTime(String retentionTime) { | ||
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| this.retentionTime = retentionTime; | ||
| } | ||
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| public String getRetentionIndex() { | ||
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| return retentionIndex; | ||
| } | ||
|
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| public void setRetentionIndex(String retentionIndex) { | ||
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| this.retentionIndex = retentionIndex; | ||
| } | ||
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| public String getRetentionWindow() { | ||
|
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| return retentionWindow; | ||
| } | ||
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| public void setRetentionWindow(String retentionWindow) { | ||
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| this.retentionWindow = retentionWindow; | ||
| } | ||
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| public String getSignalToNoise() { | ||
|
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| return signalToNoise; | ||
| } | ||
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| public void setSignalToNoise(String signalToNoise) { | ||
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| this.signalToNoise = signalToNoise; | ||
| } | ||
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| public String getChemicalClass() { | ||
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| return chemicalClass; | ||
| } | ||
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| public void setChemicalClass(String chemicalClass) { | ||
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| this.chemicalClass = chemicalClass; | ||
| } | ||
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| public String getReferenceConcentration() { | ||
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| return referenceConcentration; | ||
| } | ||
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| public void setReferenceConcentration(String referenceConcentration) { | ||
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| this.referenceConcentration = referenceConcentration; | ||
| } | ||
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| public String getResponseFactor() { | ||
|
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| return responseFactor; | ||
| } | ||
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| public void setResponseFactor(String responseFactor) { | ||
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| this.responseFactor = responseFactor; | ||
| } | ||
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| public String getMinMatchFactor() { | ||
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| return minMatchFactor; | ||
| } | ||
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| public void setMinMatchFactor(String minMatchFactor) { | ||
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| this.minMatchFactor = minMatchFactor; | ||
| } | ||
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| public String getNumber() { | ||
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| return number; | ||
| } | ||
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| public void setNumber(String number) { | ||
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| this.number = number; | ||
| } | ||
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| public String getName() { | ||
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| return name; | ||
| } | ||
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| public void setName(String name) { | ||
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| this.name = name; | ||
| } | ||
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| public Set<String> getMiscellaneous() { | ||
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| return miscellaneous; | ||
| } | ||
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| public Set<String> getSynonyms() { | ||
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| return synonyms; | ||
| } | ||
| } |
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