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Update NaToxAq #50

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merged 2 commits into from Mar 1, 2019

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meier-rene commented Mar 1, 2019

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@meier-rene meier-rene changed the title Add new NaToxAq records Update NaToxAq Mar 1, 2019

@meier-rene meier-rene merged commit 45584fb into MassBank:master Mar 1, 2019

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@@ -4,12 +4,11 @@ DATE: 2019.02.28
AUTHORS: Tobias Schulze, Jawameer Hama, Hubert Schupke, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
PUBLICATION:
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 3
CH$NAME: Angustifoline
CH$NAME: VTIPIBIDDZPDAV-IFWUJCSASA-N

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schymane Mar 1, 2019

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There are also InChIKeys as names ... the infolist should have been checked before processing!

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meier-rene Mar 1, 2019

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I have to think about a way to treat this in the data repo... I'll put it on the wish list.

@@ -4,12 +4,11 @@ DATE: 2019.02.28
AUTHORS: Tobias Schulze, Jawameer Hama, Hubert Schupke, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
PUBLICATION:
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 14
CH$NAME: Gramine
CH$NAME: Gramine

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schymane Mar 1, 2019

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Repeated name?

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@meier-rene

meier-rene Mar 1, 2019

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Thats a good spot. I will put this on the wish list for the validator.

@@ -4,12 +4,11 @@ DATE: 2019.02.28
AUTHORS: Tobias Schulze, Jawameer Hama, Hubert Schupke, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
PUBLICATION:
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 18
CH$NAME: Angustifoline
CH$NAME: VTIPIBIDDZPDAV-IFWUJCSASA-N

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@schymane

schymane Mar 1, 2019

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Another InChIKey as name

@meier-rene meier-rene referenced this pull request Mar 1, 2019

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Update NaToxAq #49

@@ -4,12 +4,11 @@ DATE: 2019.02.28
AUTHORS: Tobias Schulze, Jawameer Hama, Hubert Schupke, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
PUBLICATION:
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 108
CH$NAME: Senkirkine
CH$NAME: HPDHKHMHQGCNPE-UVSYKHRQSA-N

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@schymane

schymane Mar 1, 2019

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another InChIKey

@@ -4,12 +4,11 @@ DATE: 2019.02.28
AUTHORS: Tobias Schulze, Jawameer Hama, Hubert Schupke, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
PUBLICATION:
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 109
CH$NAME: Jacobine N-oxide
CH$NAME: NKRQJWQYBNTAEV-SAJQNFQWSA-N

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schymane Mar 1, 2019

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Another InChIKey as name ...

@@ -4,12 +4,11 @@ DATE: 2019.02.28
AUTHORS: Tobias Schulze, Jawameer Hama, Hubert Schupke, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
PUBLICATION:
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 110
CH$NAME: Heliotrine
CH$NAME: Heliotrine

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schymane Mar 1, 2019

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Duplicate name ...

@@ -4,12 +4,11 @@ DATE: 2019.02.28
AUTHORS: Tobias Schulze, Jawameer Hama, Hubert Schupke, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
PUBLICATION:
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 111
CH$NAME: Monocrotaline
CH$NAME: Monocrotaline

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@schymane

schymane Mar 1, 2019

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Duplicate name

@@ -4,12 +4,11 @@ DATE: 2019.02.28
AUTHORS: Tobias Schulze, Jawameer Hama, Hubert Schupke, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
PUBLICATION:
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 113
CH$NAME: Monocrotaline N-oxide
CH$NAME: LHVAZUAALQTANZ-ANYXPJNNSA-N

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Another InChIKey

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schymane commented Mar 1, 2019

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