XDI for raw beamline data

[michel4j]

At our macromolecular crystallography beamlines, we have recently added the capability to do EXAFS on protein crystal samples. The interesting question for us which we hoped XDI would answer is: "What is the standard data format for interchange of raw EXAFS data"?

However, after reading the mailing lists, I got the impression that XDI use for raw data was actively discouraged and it is not obvious from the specs if I'm allowed to add my own column labels to add additional columns for raw counts and count rates, etc in order to preserve information which although non-"standard", might be useful in some cases and would be lost otherwise.

It will be a pity if authors of data collection software have to target additional ad-hoc data formats to enable interchange of raw data collected at their beamlines, when "XAS-Data-Interchange" format already exists.

My suggestion would be that it is fine to target "processed data" but do not develop a spec that forbids "raw data". The greatest catalyst for adoption is "users want it" and given the frustration I have heard from users dealing with multitudes of raw data file formats, supporting XDI for raw data will be a bonus.

[bruceravel]

Hi there,

You point is valid. I am surprised, though, that you took the effort to read
the archives of the mailing list, then sent your comment via github. You
github issue only got reported to me. The mailing list, one the other hand,
is read by everyone involved in the standardization effort.

It is a little hard for me to know what else to do with your comment. I don't
know who you are or what your name is. I don't know at which beamline or
synchrotron you work. There is no contact information associated with your
github log-in name, so I have no way of engaging you in meaningful
conversation. Sigh....

B

On Thursday, January 05, 2012, 05:56:27 pm, minkwe wrote:

At our macromolecular crystallography beamlines, we have recently added the
capability to do EXAFS on protein crystal samples. The interesting
question for us which we hoped XDI would answer is: "What is the standard
data format for interchange of raw EXAFS data"?

However, after reading the mailing lists, I got the impression that XDI use
for raw data was actively discouraged and it is not obvious from the specs
if I'm allowed to add my own column labels to add additional columns for
raw counts and count rates, etc in order to preserve information which
although non-"standard", might be useful in some cases and would be lost
otherwise.

It will be a pity if authors of data collection software have to target
additional ad-hoc data formats to enable interchange of raw data collected
at their beamlines, when "XAS-Data-Interchange" format already exists.

My suggestion would be that it is fine to target "processed data" but do
not develop a spec that forbids "raw data". The greatest catalyst for
adoption is "users want it" and given the frustration I have heard from
users dealing with multitudes of raw data file formats, supporting XDI for
raw data will be a bonus.

---

Reply to this email directly or view it on GitHub:
#22

Bruce Ravel ------------------------------------ [email protected]

National Institute of Standards and Technology
Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2
Building 535A
Upton NY, 11973

My homepage: http://xafs.org/BruceRavel
EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/

[michel4j]

Hello Bruce,
Thanks for the reply. I will register to the mailing list. My name is
Michel Fodje and I'm at the Canadian Light Source.

Regards,
Michel.

On Sun, Jan 8, 2012 at 3:30 PM, Bruce Ravel <
[email protected]

wrote:

Hi there,

You point is valid. I am surprised, though, that you took the effort to
read
the archives of the mailing list, then sent your comment via github. You
github issue only got reported to me. The mailing list, one the other
hand,
is read by everyone involved in the standardization effort.

It is a little hard for me to know what else to do with your comment. I
don't
know who you are or what your name is. I don't know at which beamline or
synchrotron you work. There is no contact information associated with your
github log-in name, so I have no way of engaging you in meaningful
conversation. Sigh....

B

On Thursday, January 05, 2012, 05:56:27 pm, minkwe wrote:

At our macromolecular crystallography beamlines, we have recently added
the
capability to do EXAFS on protein crystal samples. The interesting
question for us which we hoped XDI would answer is: "What is the
standard
data format for interchange of raw EXAFS data"?

However, after reading the mailing lists, I got the impression that XDI
use
for raw data was actively discouraged and it is not obvious from the
specs
if I'm allowed to add my own column labels to add additional columns for
raw counts and count rates, etc in order to preserve information which
although non-"standard", might be useful in some cases and would be lost
otherwise.

It will be a pity if authors of data collection software have to target
additional ad-hoc data formats to enable interchange of raw data
collected
at their beamlines, when "XAS-Data-Interchange" format already exists.

My suggestion would be that it is fine to target "processed data" but do
not develop a spec that forbids "raw data". The greatest catalyst for
adoption is "users want it" and given the frustration I have heard from
users dealing with multitudes of raw data file formats, supporting XDI
for
raw data will be a bonus.

---

Reply to this email directly or view it on GitHub:
#22

Bruce Ravel ------------------------------------ [email protected]

National Institute of Standards and Technology
Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2
Building 535A
Upton NY, 11973

My homepage: http://xafs.org/BruceRavel
EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/

---

Reply to this email directly or view it on GitHub:

#22 (comment)