Difference: ScNotes (1 vs. 9)

Revision 906 Sep 2010 - Main.DavidCowburn

 
META TOPICPARENT name="MetaGroup"
Changed:
<
<		Contents

Structure Calculation in NMR -- Notes for Round Table Discussion Jan 18 MetaGroup

The purpose of this round table is to increase the understanding of the procedures used by NYSBC associates so that common strengths and weaknesses can be identified. There is no suggestion that there be a "Standard" approach, only that the issues be properly understood.

Summary work of others

See links to individual programs for discussion papers about them.

Outline

Assignment as related to structure calculation
_Programs used for peak management_
PROGRAM POSITIVE FEATURES NEGATIVE FEATURES SIMPLY INTEGRATES WITH USER
Autostructure http://www-nmr.cabm.rutgers.edu/NMRsoftware/autostructure/index.html       NESG
NmrView Continuing support, multiple platform support     KaushikDutta, LeiZeng
CARA (formally known as Xeasy) excellent project handling, all platforms no straight conversion to Xplor TOPSPIN (3rrr, 2rr) SergeIlinSchneider, AnhTuanPhan
Structure calculations
AriA? floating noe assignment, XPLOR family continuing development?   KaushikDutta, RonnieGhose
CnS?, Xplor 3.1 XPLOR family , very stable and well understood limited development NmrView AnnMcDermott, DongshengLiu
CyanA floating noe assignment, Diana family license fee, continuing development?? NmrView DavidCowburn, AlexShekhtman
Xplor-NIH floating noe assignment, XPLOR family, powerful scripting, new developments NIH group centric NmrView, VMD-XPLOR MarkGirvin, SergeIlinSchneider
Utilities
_Format interconversions_
MatLab Scripts complete data structure capture, continuing development, supported Incomplete, single author everything (in theory) DavidCowburn
_Quality assessment (in addition to the interal factors in the calculation programs )_
Auto QF       NESG
_Molecular display_
MolMol Stable, NMR friendly, continuing development? CyanA DavidCowburn
PyMol? Stable, Excellent Graphics difficult to manipulate each state   SergeIlinSchneider
VMD-XPLOR Stable, Can Preview Restaints still needs work XPLOR SergeIlinSchneider

subsub level topic

  • Set ALLOWTOPICVIEW =

-- DavidCowburn - 23 Dec 2005

>
>		Contents

Structure Calculation in NMR -- Notes for Round Table Discussion Jan 18 MetaGroup

The purpose of this round table is to increase the understanding of the procedures used by NYSBC associates so that common strengths and weaknesses can be identified. There is no suggestion that there be a "Standard" approach, only that the issues be properly understood.

Summary work of others

See links to individual programs for discussion papers about them.

Outline

Assignment as related to structure calculation
_Programs used for peak management_
PROGRAM POSITIVE FEATURES NEGATIVE FEATURES SIMPLY INTEGRATES WITH USER
Autostructure http://www-nmr.cabm.rutgers.edu/NMRsoftware/autostructure/index.html       NESG
NmrView Continuing support, multiple platform support     KaushikDutta, LeiZeng
CARA (formally known as Xeasy) excellent project handling, all platforms no straight conversion to Xplor TOPSPIN (3rrr, 2rr) SergeIlinSchneider, AnhTuanPhan
Structure calculations
AriA? floating noe assignment, XPLOR family continuing development?   KaushikDutta, RonnieGhose
CnS?, Xplor 3.1 XPLOR family , very stable and well understood limited development NmrView AnnMcDermott, DongshengLiu
CyanA floating noe assignment, Diana family license fee, continuing development?? NmrView DavidCowburn, AlexShekhtman
Xplor-NIH floating noe assignment, XPLOR family, powerful scripting, new developments NIH group centric NmrView, VMD-XPLOR MarkGirvin, SergeIlinSchneider
Utilities
_Format interconversions_
MatLab Scripts complete data structure capture, continuing development, supported Incomplete, single author everything (in theory) DavidCowburn
_Quality assessment (in addition to the interal factors in the calculation programs )_
Auto QF       NESG
_Molecular display_
MolMol Stable, NMR friendly, continuing development? CyanA DavidCowburn
PyMol? Stable, Excellent Graphics difficult to manipulate each state   SergeIlinSchneider
VMD-XPLOR Stable, Can Preview Restaints still needs work XPLOR SergeIlinSchneider

subsub level topic

  • Set ALLOWTOPICVIEW =

 
META FILEATTACHMENT attr="" comment="Sattler discussion, 2001, Structure Determination " date="1135356060" name="sattler.ppt" path="sattler.ppt" size="5791744" user="DavidCowburn" version="1.1"

Revision 801 Apr 2008 - Main.DavidCowburn

 
META TOPICPARENT name="MetaGroup"
Contents

Structure Calculation in NMR -- Notes for Round Table Discussion Jan 18 MetaGroup

The purpose of this round table is to increase the understanding of the procedures used by NYSBC associates so that common strengths and weaknesses can be identified. There is no suggestion that there be a "Standard" approach, only that the issues be properly understood.

Summary work of others

See links to individual programs for discussion papers about them.

Outline

Assignment as related to structure calculation
_Programs used for peak management_
PROGRAM POSITIVE FEATURES NEGATIVE FEATURES SIMPLY INTEGRATES WITH USER
Autostructure http://www-nmr.cabm.rutgers.edu/NMRsoftware/autostructure/index.html       NESG
NmrView Continuing support, multiple platform support     KaushikDutta, LeiZeng
Changed:
<
<
CARA (formally known as Xeasy) excellent projectyiyiu handling, all platforms no straight conversion to Xplor TOPSPIN (3rrr, 2rr) SergeIlinSchneider, AnhTuanPhan
>
>
CARA (formally known as Xeasy) excellent project handling, all platforms no straight conversion to Xplor TOPSPIN (3rrr, 2rr) SergeIlinSchneider, AnhTuanPhan
 
Structure calculations
AriA? floating noe assignment, XPLOR family continuing development?   KaushikDutta, RonnieGhose
CnS?, Xplor 3.1 XPLOR family , very stable and well understood limited development NmrView AnnMcDermott, DongshengLiu
CyanA floating noe assignment, Diana family license fee, continuing development?? NmrView DavidCowburn, AlexShekhtman
Xplor-NIH floating noe assignment, XPLOR family, powerful scripting, new developments NIH group centric NmrView, VMD-XPLOR MarkGirvin, SergeIlinSchneider
Utilities
_Format interconversions_
MatLab Scripts complete data structure capture, continuing development, supported Incomplete, single author everything (in theory) DavidCowburn
_Quality assessment (in addition to the interal factors in the calculation programs )_
Auto QF       NESG
_Molecular display_
MolMol Stable, NMR friendly, continuing development? CyanA DavidCowburn
PyMol? Stable, Excellent Graphics difficult to manipulate each state   SergeIlinSchneider
VMD-XPLOR Stable, Can Preview Restaints still needs work XPLOR SergeIlinSchneider

subsub level topic

  • Set ALLOWTOPICVIEW =

-- DavidCowburn - 23 Dec 2005

META FILEATTACHMENT attr="" comment="Sattler discussion, 2001, Structure Determination " date="1135356060" name="sattler.ppt" path="sattler.ppt" size="5791744" user="DavidCowburn" version="1.1"

Revision 721 Mar 2008 - Main.DavidCowburn

 
META TOPICPARENT name="MetaGroup"
Contents

Structure Calculation in NMR -- Notes for Round Table Discussion Jan 18 MetaGroup

The purpose of this round table is to increase the understanding of the procedures used by NYSBC associates so that common strengths and weaknesses can be identified. There is no suggestion that there be a "Standard" approach, only that the issues be properly understood.

Summary work of others

See links to individual programs for discussion papers about them.

Outline

Assignment as related to structure calculation
_Programs used for peak management_
PROGRAM POSITIVE FEATURES NEGATIVE FEATURES SIMPLY INTEGRATES WITH USER
Autostructure http://www-nmr.cabm.rutgers.edu/NMRsoftware/autostructure/index.html       NESG
NmrView Continuing support, multiple platform support     KaushikDutta, LeiZeng
Changed:
<
<
CARA (formally known as Xeasy) excellent project handling, all platforms no straight conversion to Xplor TOPSPIN (3rrr, 2rr) SergeIlinSchneider, AnhTuanPhan
>
>
CARA (formally known as Xeasy) excellent projectyiyiu handling, all platforms no straight conversion to Xplor TOPSPIN (3rrr, 2rr) SergeIlinSchneider, AnhTuanPhan
 
Structure calculations
AriA? floating noe assignment, XPLOR family continuing development?   KaushikDutta, RonnieGhose
CnS?, Xplor 3.1 XPLOR family , very stable and well understood limited development NmrView AnnMcDermott, DongshengLiu
CyanA floating noe assignment, Diana family license fee, continuing development?? NmrView DavidCowburn, AlexShekhtman
Xplor-NIH floating noe assignment, XPLOR family, powerful scripting, new developments NIH group centric NmrView, VMD-XPLOR MarkGirvin, SergeIlinSchneider
Utilities
_Format interconversions_
MatLab Scripts complete data structure capture, continuing development, supported Incomplete, single author everything (in theory) DavidCowburn
_Quality assessment (in addition to the interal factors in the calculation programs )_
Auto QF       NESG
_Molecular display_
MolMol Stable, NMR friendly, continuing development? CyanA DavidCowburn
PyMol? Stable, Excellent Graphics difficult to manipulate each state   SergeIlinSchneider
VMD-XPLOR Stable, Can Preview Restaints still needs work XPLOR SergeIlinSchneider

subsub level topic

  • Set ALLOWTOPICVIEW =

-- DavidCowburn - 23 Dec 2005

META FILEATTACHMENT attr="" comment="Sattler discussion, 2001, Structure Determination " date="1135356060" name="sattler.ppt" path="sattler.ppt" size="5791744" user="DavidCowburn" version="1.1"

Revision 626 Oct 2006 - Main.DavidCowburn

 
META TOPICPARENT name="MetaGroup"
Contents

Structure Calculation in NMR -- Notes for Round Table Discussion Jan 18 MetaGroup

The purpose of this round table is to increase the understanding of the procedures used by NYSBC associates so that common strengths and weaknesses can be identified. There is no suggestion that there be a "Standard" approach, only that the issues be properly understood.

Summary work of others

Changed:
<
<
>
>
 See links to individual programs for discussion papers about them.

Outline

Assignment as related to structure calculation
_Programs used for peak management_
PROGRAM POSITIVE FEATURES NEGATIVE FEATURES SIMPLY INTEGRATES WITH USER
Autostructure http://www-nmr.cabm.rutgers.edu/NMRsoftware/autostructure/index.html       NESG
NmrView Continuing support, multiple platform support     KaushikDutta, LeiZeng
CARA (formally known as Xeasy) excellent project handling, all platforms no straight conversion to Xplor TOPSPIN (3rrr, 2rr) SergeIlinSchneider, AnhTuanPhan
Structure calculations
AriA? floating noe assignment, XPLOR family continuing development?   KaushikDutta, RonnieGhose
CnS?, Xplor 3.1 XPLOR family , very stable and well understood limited development NmrView AnnMcDermott, DongshengLiu
CyanA floating noe assignment, Diana family license fee, continuing development?? NmrView DavidCowburn, AlexShekhtman
Xplor-NIH floating noe assignment, XPLOR family, powerful scripting, new developments NIH group centric NmrView, VMD-XPLOR MarkGirvin, SergeIlinSchneider
Utilities
_Format interconversions_
Changed:
<
<
MatLab? Scripts complete data structure capture, continuing development, supported Incomplete, single author everything (in theory) DavidCowburn
>
>
MatLab Scripts complete data structure capture, continuing development, supported Incomplete, single author everything (in theory) DavidCowburn
 
_Quality assessment (in addition to the interal factors in the calculation programs )_
Auto QF       NESG
_Molecular display_
MolMol Stable, NMR friendly, continuing development? CyanA DavidCowburn
PyMol? Stable, Excellent Graphics difficult to manipulate each state   SergeIlinSchneider
VMD-XPLOR Stable, Can Preview Restaints still needs work XPLOR SergeIlinSchneider

subsub level topic

Changed:
<
<
  • Set ALLOWTOPICVIEW =
>
>
  • Set ALLOWTOPICVIEW =
 -- DavidCowburn - 23 Dec 2005

META FILEATTACHMENT attr="" comment="Sattler discussion, 2001, Structure Determination " date="1135356060" name="sattler.ppt" path="sattler.ppt" size="5791744" user="DavidCowburn" version="1.1"

Revision 512 Jan 2006 - Main.DavidCowburn

 
META TOPICPARENT name="MetaGroup"
Contents

Structure Calculation in NMR -- Notes for Round Table Discussion Jan 18 MetaGroup

The purpose of this round table is to increase the understanding of the procedures used by NYSBC associates so that common strengths and weaknesses can be identified. There is no suggestion that there be a "Standard" approach, only that the issues be properly understood.

Summary work of others

  • sattler.ppt: Sattler discussion, 2001, Structure Determination
Changed:
<
<
>
>
 See links to individual programs for discussion papers about them.

Outline

Assignment as related to structure calculation
_Programs used for peak management_
PROGRAM POSITIVE FEATURES NEGATIVE FEATURES SIMPLY INTEGRATES WITH USER
Autostructure http://www-nmr.cabm.rutgers.edu/NMRsoftware/autostructure/index.html       NESG
NmrView Continuing support, multiple platform support     KaushikDutta, LeiZeng
CARA (formally known as Xeasy) excellent project handling, all platforms no straight conversion to Xplor TOPSPIN (3rrr, 2rr) SergeIlinSchneider, AnhTuanPhan
Deleted:
<
<
 
Structure calculations
AriA? floating noe assignment, XPLOR family continuing development?   KaushikDutta, RonnieGhose
CnS?, Xplor 3.1 XPLOR family , very stable and well understood limited development NmrView AnnMcDermott, DongshengLiu
CyanA floating noe assignment, Diana family license fee, continuing development?? NmrView DavidCowburn, AlexShekhtman
Xplor-NIH floating noe assignment, XPLOR family, powerful scripting, new developments NIH group centric NmrView, VMD-XPLOR MarkGirvin, SergeIlinSchneider
Utilities
_Format interconversions_
MatLab? Scripts complete data structure capture, continuing development, supported Incomplete, single author everything (in theory) DavidCowburn
_Quality assessment (in addition to the interal factors in the calculation programs )_
Auto QF       NESG
_Molecular display_
MolMol Stable, NMR friendly, continuing development? CyanA DavidCowburn
PyMol? Stable, Excellent Graphics difficult to manipulate each state   SergeIlinSchneider
VMD-XPLOR Stable, Can Preview Restaints still needs work XPLOR SergeIlinSchneider

subsub level topic

  • Set ALLOWTOPICVIEW =

-- DavidCowburn - 23 Dec 2005

META FILEATTACHMENT attr="" comment="Sattler discussion, 2001, Structure Determination " date="1135356060" name="sattler.ppt" path="sattler.ppt" size="5791744" user="DavidCowburn" version="1.1"

Revision 412 Jan 2006 - Main.SebastienPoget

 
META TOPICPARENT name="MetaGroup"
Contents

Structure Calculation in NMR -- Notes for Round Table Discussion Jan 18 MetaGroup

Changed:
<
<		The purpose of this round table is to increase the understanding of the procedures used by NYSBC assocaites so that common strengths and weaknesses can be identified. There is no suggestion that there be a "Standard" approach, only that the issues be properly understood.
>
>		The purpose of this round table is to increase the understanding of the procedures used by NYSBC associates so that common strengths and weaknesses can be identified. There is no suggestion that there be a "Standard" approach, only that the issues be properly understood.
 

Summary work of others

See links to individual programs for discussion papers about them.

Outline

Assignment as related to structure calculation
_Programs used for peak management_
PROGRAM POSITIVE FEATURES NEGATIVE FEATURES SIMPLY INTEGRATES WITH USER
Autostructure http://www-nmr.cabm.rutgers.edu/NMRsoftware/autostructure/index.html       NESG
NmrView Continuing support, multiple platform support     KaushikDutta, LeiZeng
CARA (formally known as Xeasy) excellent project handling, all platforms no straight conversion to Xplor TOPSPIN (3rrr, 2rr) SergeIlinSchneider, AnhTuanPhan

Structure calculations
AriA? floating noe assignment, XPLOR family continuing development?   KaushikDutta, RonnieGhose
CnS?, Xplor 3.1 XPLOR family , very stable and well understood limited development NmrView AnnMcDermott, DongshengLiu
CyanA floating noe assignment, Diana family license fee, continuing development?? NmrView DavidCowburn, AlexShekhtman
Xplor-NIH floating noe assignment, XPLOR family, powerful scripting, new developments NIH group centric NmrView, VMD-XPLOR MarkGirvin, SergeIlinSchneider
Utilities
_Format interconversions_
MatLab? Scripts complete data structure capture, continuing development, supported Incomplete, single author everything (in theory) DavidCowburn
_Quality assessment (in addition to the interal factors in the calculation programs )_
Auto QF       NESG
_Molecular display_
MolMol Stable, NMR friendly, continuing development? CyanA DavidCowburn
PyMol? Stable, Excellent Graphics difficult to manipulate each state   SergeIlinSchneider
VMD-XPLOR Stable, Can Preview Restaints still needs work XPLOR SergeIlinSchneider

subsub level topic

  • Set ALLOWTOPICVIEW =

-- DavidCowburn - 23 Dec 2005

META FILEATTACHMENT attr="" comment="Sattler discussion, 2001, Structure Determination " date="1135356060" name="sattler.ppt" path="sattler.ppt" size="5791744" user="DavidCowburn" version="1.1"

Revision 311 Jan 2006 - Main.SergeIlinSchneider

 
META TOPICPARENT name="MetaGroup"
Contents

Structure Calculation in NMR -- Notes for Round Table Discussion Jan 18 MetaGroup

The purpose of this round table is to increase the understanding of the procedures used by NYSBC assocaites so that common strengths and weaknesses can be identified. There is no suggestion that there be a "Standard" approach, only that the issues be properly understood.

Summary work of others

See links to individual programs for discussion papers about them.

Outline

Assignment as related to structure calculation
_Programs used for peak management_
PROGRAM POSITIVE FEATURES NEGATIVE FEATURES SIMPLY INTEGRATES WITH USER
Autostructure http://www-nmr.cabm.rutgers.edu/NMRsoftware/autostructure/index.html       NESG
NmrView Continuing support, multiple platform support     KaushikDutta, LeiZeng
Added:
>
>
CARA (formally known as Xeasy) excellent project handling, all platforms no straight conversion to Xplor TOPSPIN (3rrr, 2rr) SergeIlinSchneider, AnhTuanPhan
 
Structure calculations
AriA? floating noe assignment, XPLOR family continuing development?   KaushikDutta, RonnieGhose
CnS?, Xplor 3.1 XPLOR family , very stable and well understood limited development NmrView AnnMcDermott, DongshengLiu
Changed:
<
<
CyanA floating noe assignment, Diana family license fee, continuing development?? NmrView DavidCowburn, AlexShekhtman, SergeIlinSchneider
Xplor-NIH floating noe assignment, XPLOR family, powerful scripting, new developments NIH group centric NmrView MarkGirvin
>
>
CyanA floating noe assignment, Diana family license fee, continuing development?? NmrView DavidCowburn, AlexShekhtman
Xplor-NIH floating noe assignment, XPLOR family, powerful scripting, new developments NIH group centric NmrView, VMD-XPLOR MarkGirvin, SergeIlinSchneider
 
Utilities
_Format interconversions_
MatLab? Scripts complete data structure capture, continuing development, supported Incomplete, single author everything (in theory) DavidCowburn
_Quality assessment (in addition to the interal factors in the calculation programs )_
Auto QF       NESG
_Molecular display_
MolMol Stable, NMR friendly, continuing development? CyanA DavidCowburn
Changed:
<
<
>
>
PyMol? Stable, Excellent Graphics difficult to manipulate each state   SergeIlinSchneider
Added:
>
>
VMD-XPLOR Stable, Can Preview Restaints still needs work XPLOR SergeIlinSchneider
 

subsub level topic

  • Set ALLOWTOPICVIEW =

-- DavidCowburn - 23 Dec 2005

META FILEATTACHMENT attr="" comment="Sattler discussion, 2001, Structure Determination " date="1135356060" name="sattler.ppt" path="sattler.ppt" size="5791744" user="DavidCowburn" version="1.1"

Revision 210 Jan 2006 - Main.DavidCowburn

 
META TOPICPARENT name="MetaGroup"
Contents

Structure Calculation in NMR -- Notes for Round Table Discussion Jan 18 MetaGroup

The purpose of this round table is to increase the understanding of the procedures used by NYSBC assocaites so that common strengths and weaknesses can be identified. There is no suggestion that there be a "Standard" approach, only that the issues be properly understood.

Summary work of others

  • sattler.ppt: Sattler discussion, 2001, Structure Determination
Added:
>
>
 See links to individual programs for discussion papers about them.
Added:
>
>
 

Outline

Assignment as related to structure calculation
_Programs used for peak management_
PROGRAM POSITIVE FEATURES NEGATIVE FEATURES SIMPLY INTEGRATES WITH USER
Added:
>
>
Autostructure http://www-nmr.cabm.rutgers.edu/NMRsoftware/autostructure/index.html       NESG
 
NmrView Continuing support, multiple platform support     KaushikDutta, LeiZeng
Structure calculations
AriA? floating noe assignment, XPLOR family continuing development?   KaushikDutta, RonnieGhose
Changed:
<
<
CnS?, Xplor 3.1 XPLOR family very stable and well understood limited development AnnMcDermott, DongshengLiu
CyanA floating noe assignment, Diana family license fee, continuing development??   DavidCowburn, AlexShekhtman, SergeIlinSchneider
Xplor-NIH floating noe assignment, XPLOR family, powerful scripting, new developments     MarkGirvin
>
>
CnS?, Xplor 3.1 XPLOR family , very stable and well understood limited development NmrView AnnMcDermott, DongshengLiu
CyanA floating noe assignment, Diana family license fee, continuing development?? NmrView DavidCowburn, AlexShekhtman, SergeIlinSchneider
Xplor-NIH floating noe assignment, XPLOR family, powerful scripting, new developments NIH group centric NmrView MarkGirvin
 
Utilities
_Format interconversions_
MatLab? Scripts complete data structure capture, continuing development, supported Incomplete, single author everything (in theory) DavidCowburn
_Quality assessment (in addition to the interal factors in the calculation programs )_
Added:
>
>
Auto QF       NESG
 
_Molecular display_
MolMol Stable, NMR friendly, continuing development? CyanA DavidCowburn

subsub level topic

  • Set ALLOWTOPICVIEW =

-- DavidCowburn - 23 Dec 2005

META FILEATTACHMENT attr="" comment="Sattler discussion, 2001, Structure Determination " date="1135356060" name="sattler.ppt" path="sattler.ppt" size="5791744" user="DavidCowburn" version="1.1"

Revision 123 Dec 2005 - Main.DavidCowburn

 
META TOPICPARENT name="MetaGroup"
Contents

Structure Calculation in NMR -- Notes for Round Table Discussion Jan 18 MetaGroup

The purpose of this round table is to increase the understanding of the procedures used by NYSBC assocaites so that common strengths and weaknesses can be identified. There is no suggestion that there be a "Standard" approach, only that the issues be properly understood.

Summary work of others

  • sattler.ppt: Sattler discussion, 2001, Structure Determination
See links to individual programs for discussion papers about them.

Outline

Assignment as related to structure calculation
_Programs used for peak management_
PROGRAM POSITIVE FEATURES NEGATIVE FEATURES SIMPLY INTEGRATES WITH USER
NmrView Continuing support, multiple platform support     KaushikDutta, LeiZeng
Structure calculations
AriA? floating noe assignment, XPLOR family continuing development?   KaushikDutta, RonnieGhose
CnS?, Xplor 3.1 XPLOR family very stable and well understood limited development AnnMcDermott, DongshengLiu
CyanA floating noe assignment, Diana family license fee, continuing development??   DavidCowburn, AlexShekhtman, SergeIlinSchneider
Xplor-NIH floating noe assignment, XPLOR family, powerful scripting, new developments     MarkGirvin
Utilities
_Format interconversions_
MatLab? Scripts complete data structure capture, continuing development, supported Incomplete, single author everything (in theory) DavidCowburn
_Quality assessment (in addition to the interal factors in the calculation programs )_
_Molecular display_
MolMol Stable, NMR friendly, continuing development? CyanA DavidCowburn

subsub level topic

  • Set ALLOWTOPICVIEW =

-- DavidCowburn - 23 Dec 2005

META FILEATTACHMENT attr="" comment="Sattler discussion, 2001, Structure Determination " date="1135356060" name="sattler.ppt" path="sattler.ppt" size="5791744" user="DavidCowburn" version="1.1"
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