Review of Current Software for Analyzing Total X-ray Scattering Data from Liquids

Round 1

Reviewer 1 Report

The aim of this review manuscript was to 1) highlight the best practices of the analysis of X-ray scattering data of liquids, and 2) to compare various available software for pair-distribution-function analysis of the X-ray scattering data.  The abstract stated clearly these aims and the motivation for the study. The clear motivation for this study is based on the growing number of X-ray scattering data, generated and enabled by the new era of the high-brilliance synchrotron light sources.

  Thus, the study is very well justified and the aims are highly important and relevant. The results of the study were highly important: the results obtained by the various programs were diverse and showed that there are differences between the analysis programs which the user should be aware of. Thus, this manuscript is highly important for the user community considering the X-ray scattering studies on liquids' structure.   So, I recommend publishing of this manuscript with only minor corrections. There were some minor issues, that could be checked:   -please include a missing verb/word in the sentence in lines 166-168 ("Hiding errors that could be due to, for example, severe Q-dependent fluorescence, sample absorption or multiple scattering.")   -Line 111 and Line 205: the symbols 'c_alfa' (Equation 2) and 'c_beta' (Equation 6) could be explained in the text (or I might have missed the explanation)?   -the use of many terminological words in apostrophes could be perhaps avoided, if possible: these words could be explained better for the reader; including "big-box" (line 219), "small-box" (line 226), "top hat" (line 380)   -the review is relatively long and the main part of the manuscript is the comparison of the software and their results. So, perhaps the slight shortening of the introductory part (i.e. section 2 of the manuscript) could be considered.

Author Response

Please see the attachment

Author Response File: Author Response.pdf

Reviewer 2 Report

Caption of Figure 1:

labels of the left and right panels must be uniformed (always C or always Compton) and defined (mtwf is not defined).

 

Line 127:

The maff S(0) value reported in the text is -1.45. the value reported in Figure 2 is -2.0. This unexpected difference should be clarified.

 

Lines 166-167:

it seems that the main sentence, supporting the subordinate sentence, is missing.

 

Line 410:

Table-1’s rows should be better evidenced, because the table is quite confusing.

 

Lines 512-513:

The sentence “The reduced real space resolution for LiquidDiffract and modification function for GudrunX lead to increasing large discrepancies relative to our prior analyses, especially for the 3rd shell” is not immediately clear. Indeed, for GudrunX the nss(3) value is the closest to the original analysis’ value.

The values reported in Table 2 should be expressed with an error, to show quantitatively what are the programs which gives more reliable values, if compared with the original analysis.

Author Response

Please see the attachment

Author Response File: Author Response.pdf

Round 2

Reviewer 1 Report

All the comments were considered and the questions were answered very well. The paper can be accepted in the current form.

Reviewer 2 Report

After the revision provided by the authors, the manuscript can be published in the present form.