Dr. Rainer Glaser

Professor in Chemistry

Telephone: (573) 882-0331

Facsimile: (573) 882-2754

E-Mail: GlaserR@missouri.edu

WWW: http://faculty.missouri.edu/~glaserr

Department of Chemistry

University of Missouri–Columbia

321 Chemistry Building

601 South College Avenue

Columbia, Missouri 65211

USA

October 16, 2017

Norbert J. Pienta, PhD

Professor of Chemistry

Department of Chemistry

The University of Georgia

Athens, Georgia 30602-2556

Email: norbert-pienta@jce.acs.org

RE: Learning to Read Spectra: Teaching Deconvolution with Excel in a Scientific Writing Course

Andrew W. Muelleman and Rainer E. Glaser*

Dear Dr. Pienta:

We would like to submit the manuscript with the above cited title for publication in the Journal of

Chemical Education as a (Computer) Laboratory Experiment. The manuscript comes with extensive

supporting information which includes Word files (DOCX), Excel files (XLSX), and a Video

demonstration (MOV, AVI), and these files are supplied as one PDF and four ZIP files.

The spectra shown on top of Figures 1 and 2 are images taken from articles in RSC Advances and

Inorganic Chemistry, respectively. We obtained permission from RSC to reproduce the original

spectrum (Fig. 1b in ref. 17). The spectrum on top of Fig. 2 is from an ACS journal (Fig. 9, bottom, in

ref. 18, Inorg. Chem.) and permission is granted automatically. The permission from RSC is provided

on page 1 of the file “Decon_Approval_collected.pdf” and the figure legends acknowledge RSC and

ACS as required.

The simulated spectra shown in the centers of Figures 1 and 2 show student work. We obtained

permissions from Nicole Odom and Jason Thon to reproduce their image in Fig. 1, center and we

obtained permission from Emily Montgomery and Lillian Tepen to reproduce their image in Fig. 2,

center. The permissions from these four students are provided on pages 2 - 5 of the file

“Decon_Approval_collected.pdf”. The permissions by the students are acknowledged in the figure

legends and in “Acknowledgement”.

The simulated spectra shown on the bottom of Figures 1 and 2 are the work of the first author, Andrew

Muelleman, and conversations with Christopher Dade, Jessica Metter, and Hailee Cox about the A04

workbook in SP17 are acknowledged in “Acknowledgement”.

The involvement of students in the current work was overseen by the MU campus IRB; see emails on

pages 6 and 7 of “Decon_Approval_collected.pdf”.

The manuscript contains Word Tables as Figure 3 (62 words), Figure 4 (46 words) and Table 1 (120

words), and there are 3 equations (8 words). With the deduction of the word counts for these items and

without counting the abstract (186 words) and the references (415 words), the manuscript has a word

count of 2696 words.

We have collected several exhibits to demonstrate how the computer simulation experiment improved

the learning process of students and whether the pedagogical goals were achieved. (1) The supporting

information contains workbooks that were generated by students working the assignment. (2) The first

author of the present manuscript was a student in the course in the spring semester of 2016. (3) Many

more examples of student-generated workbooks are posted on the course web site (URL cited in

manuscript) for the last eight years. (4) It is one of the main objectives of assignment A04 to build

spreadsheet skills while working on an authentic problem. The student responses provide compelling

evidence that assignment A04 provides a challenging task to build on elementary skills learned in

assignment A03.

As you know, we have been active in the development of curricula and of educational materials for

chemistry education. Over the course of the last decade, we developed and refined an assignment-based

curriculum Scientific Writing in Chemistry to teach scientific writing and peer review. This curriculum

includes the development of students’ skills in their reading comprehension of research-level articles, to

analyze data, to solve complex problems, and to clearly communicate their findings. The present

manuscript describes one computer laboratory experiment of this course, assignment A04, which aims to

cultivate students’ Excel skills and to teach them how individual transitions overlap in spectra in an

authentic research context.

We believe that the present manuscript provides a valuable addition and a timely extension to previous

articles in the Journal concerned with the promotion of the use of Excel and with various aspects of

spectral deconvolution. We hope that our manuscript will be of interest to the readers of the Journal and

we are looking forward to hearing from you.

Sincerely,

Rainer Glaser

Decision Letter (ed-2017-00772q)

From: ahalpern@jce.acs.org

To: glaserr@missouri.edu

CC:

Subject: Revision Requested for Manuscript ID ed-2017-00772q

Body: 13-Nov-2017

Journal: The Journal of Chemical Education Manuscript ID: ed-2017-00772q Title: "Learning to Read Spectra: Teaching Deconvolution with Excel in a Scientific Writing Course" Author(s): Muelleman, Andrew; Glaser, Rainer

Dear Dr. Glaser:

I have carefully evaluated your manuscript with the aid of three reviewers, and I would like to requestthat you make minor revisions to the manuscript to incorporate the reviewers’ comments, which appearat the end of this letter. I agree with the reviewers that the work you present can be a valuable platformfor enhanced student-learning and expect it to be useful to JCE readers. The three reviewers have made anumber of helpful comments and suggestions that must be considered as you prepare the revisedmanuscript.

I would like you to consider referring to the action taken to analyze (or read) spectra as "decomposition"(or another appropriate term) of the spectra into Gaussian components, rather than as a "deconvolution"of the spectra. I realize that the term deconvolution is and has been used in the literature for the purposeyou describe, but in my view, deconvolution involves the inherent operation on of transformation ofinformation caused by such influences as the unavoidable filtering of signals, imposition of noise, thebroadening of spectral lines, the distortion of a time-dependent response signal caused by a finite-widthexcitation pulse, etc. Resolving a spectrum into the simple sum of Gaussian (or other band shapefunctions) into component parts does not, in this context, constitute deconvolution.

Please submit your revision no later than 13-Dec-2017.

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I look forward to receiving your revised manuscript for publication in Journal of Chemical Education.

Sincerely yours,

Arthur M. Halpern Associate Editor Journal of Chemical Education Fax: (202) 354-4541 Email: ahalpern@jce.acs.org

************************************************************* Reviewer(s)' Comments to Author:

Reviewer: 1

Recommendation: Minor revision.

Comments: Review Attached ("J Chem Ed...")

Additional Questions: Scholarship (scientific and scholarly rigor): Meets Highest Standards

Pedagogy (educational relevance, insight): Meets Highest Standards

Utility (usefulness to JCE readers, rationale): Meets Highest Standards

Presentation (organization, comprehensiveness, readability): Acceptable

Originality (novelty, innovation, creativity): Meets Highest Standards

We would like your estimate of the value of the work. If articles were published in order of value toreaders, when should this one appear? (Assume no impact on the authors.): Immediately (ahead ofothers already in the queue)

Reviewer: 2

Recommendation: Minor revision.

Comments: Review Attached ("Reviewer ...")

Additional Questions: Scholarship (scientific and scholarly rigor): Acceptable

Pedagogy (educational relevance, insight): Acceptable

Utility (usefulness to JCE readers, rationale): Meets Highest Standards

Presentation (organization, comprehensiveness, readability): Acceptable

Originality (novelty, innovation, creativity): Acceptable

We would like your estimate of the value of the work. If articles were published in order of value toreaders, when should this one appear? (Assume no impact on the authors.): High but not top priority

Reviewer: 3

Recommendation: Minor revision.

Comments: This is a well-written manuscript that describes an interesting Excel exercise that is used as part of acourse for reading and writing in chemistry. I believe that it will be valuable to the chemical educationcommunity. I have a few minor suggestions to make to the authors: The Excel Implementation: As the authors point out, the maximum value of any primitive Gaussian is afunction of the standard deviation. Why then is it necessary to search for the maximum of each primitive,as shown in cell B76 of Fig 3? The maximum of each primitive is =1/(sqrt(2*pi())/width, so it is possibleto "norm" each primitive as it is computed. The normalization can be done in the same cell withNORM.DIST; for example, =B$2/sqrt(2*pi())/width*NORM.DIST ... Because an additional column for each primitive is not needed, the spreadsheet would be dramaticallysimplified. Of course, if the authors have discovered for pedagogical reasons that this is undesirable, thenit would be useful if they would say so, and explain why student understanding is improved by the use ofthe additional Normed column. Likewise, the comparison of the sum of the normed primitives against the digitized spectrum can be moreefficiently accomplished using the EXCEL function SUMXMY2; its use makes the Error Squared columnunnecessary. SUMXMY2 immediately produces the sum of the squared errors which is the target for theSOLVER optimization. Again, there may be pedagogical reasons why the authors don't want theirstudents to use SUMXMY2. In both cases, though, it is important that readers of the journal not be mislead into thinking that this isthe most efficient implementation of peak deconvolution in EXCEL. The Figures 1 and 2: I realize that the authors probably have no control over the first panel in eachfigure. But I don't understand why they haven't made the x axis for the middle panel and bottom panelidentical. In Figure 1 it kind of, sort of looks like both x axes have the same range, but it isn't really clear. In figure 2 the rightmost peak (~1825 cm-1) doesn't line up in those panels, which is disconcerting. Irealize that in each case the middle panel was student produced, but clarity is sacrificed in each case. Some corrective action is needed. Description of Student's Qualitative Deconvolution: Just a minor point on which I am confused; on page9, the second paragraph begins "For spectra with isolated bands". Are the authors referring to certainindividual peaks in the spectra shown in Fig 1 or 2, or some other simpler spectra that the students useas an introduction to deconvolution? I could see that the deconvolution of the rightmost peak in the IRspectrum, Fig 2, would be a good peak to start with. On the other hand, a simpler case might be a goodplace to start before doing the spectra in Figs 1 and 2. In fact, the Graphical Abstract example is prettynice.

Additional Questions: Scholarship (scientific and scholarly rigor): Meets Highest Standards

Pedagogy (educational relevance, insight): Acceptable

Utility (usefulness to JCE readers, rationale): Acceptable

Presentation (organization, comprehensiveness, readability): Acceptable

Originality (novelty, innovation, creativity): Meets Highest Standards

We would like your estimate of the value of the work. If articles were published in order of value toreaders, when should this one appear? (Assume no impact on the authors.): High but not top priority

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Date Sent: 13-Nov-2017

File 1: - J Chem Ed - Learning to read spectra.pdf

File 2: - Reviewer Comments.pdf

ACS Paragon Plus Environment. Copyright © 2017 American Chemical Society. All rights reserved.© Thomson Reuters | © ScholarOne, Inc., 2017. All Rights Reserved.

J. Chem. Ed.- Learning to Read Spectra (Manuscript ID: ed-2017-00772q)

Authors: Muelleman, Andrew; Glaser, Rainer

I think this idea behind this manuscript is wonderful and I wish it had been around when I was

in undergrad! There is a serious need for this type of exercise in the chemical education

literature as there can be a sizable disconnect in understanding when transitioning from

student to scientist. I feel this work provides a great example of pedagogical activities we can

create to help students make that transition more seamlessly.

Below, I have outlined my thoughts/suggestions:

Major Suggestion:

1. Although this would require some effort, I think the connection between the spectral

signature and the physical phenomena that give rise to the overlapping transitions

would be very informative. It seems like this connection is made in some of the

supplementary activities, but making that connection in this manuscript could greatly

increase its “curb appeal.” For example, depicting the reaction that accompanies the

spectra in Figure 2, labelling the species/bonds that give rise to each peak, and relating

that to the actual transitions between different vibrational modes/energy levels on an

energy level diagram could be very informative.

High priority:

1. Figure 1:

a. Although it is explained in the caption, it is visually confusing to have the (b)

label on the top panel. Perhaps change it to “Literature Data” or “Data to be

Simulated”

b. I think it would be great to see the primitives in these plots, perhaps add another

panel with the primitives for one of the pH values. I know this is shown in the

graphical abstract as well, but I feel it bears repeating since the deconvolution is

the focus of this paper, rather than just the final summed simulation.

c. There could be some confusion as to what is being plotted in the bottom panel

of Figure 1. The caption states that the bottom panel is the result of the solver

method, but in the last paragraph on page 8 it says that the black line in this

panel was generated from the summed primitive Gaussians. I think the link

between the two methods in this figure could be clarified. Perhaps just a legend

would suffice?

2. Figure 2:

a. What do the arrows and letters represent?

3. Pg 8. What is the significance of having 50-100 points between left and right bounds? Is

there a reference that could be used to clarify this recommendation?

4. A few typos:

a. Pg 9, Line 40 (or 160) - additional

b. Pg 9, line 55 (or 167) – one wants

c. Pg 10, line 34 (or 184) – minimizes

d. Table of contents of SI, why are “Asymmetries” and “Shoulders” capitalized?

e. Figures have no axis titles in S1 and S2

f. The first sentence on the last page of the SI does not make sense.

Low Priority:

1. Solver: I think a one sentence explanation of the benefit of the solver function could be

clarified earlier in the paper. You expand upon its uses later in the paper, but I think a

quick statement regarding its utility in the beginning would be helpful. Is there a

statistical metric to relate the quality of fit produced by the gaussians vs. solver, or is it

primarily just another tool for the tool belt?

2. Explanation of what it means to “digitize” could be improved

Comments on “Learning to Read Spectra: Teaching Deconvolution with Excel in a

Scientific Writing Course” J. CHEM. ED., 11/9/2017

The author’s present a simple to use deconvolution procedure for spectra that is incorporated in

an upper-level undergraduate scientific writing course. The course correctly spends a significant

time developing data manipulation and presentation skills as one of the most important aspects of

scientific communication. Within that context the spectra deconvolution assignment nicely fits

within that framework.

Using Excel for spectra deconvolution has been presented a number of times in multiple journals

and online course materials. The one significant difference with this work compared to others is

an emphasis on qualitative data fitting and building intuition into the fitting process instead of

treating it as a purely mathematical fitting problem utilizing solver or some other fitting

algorithm. Here some suggestions to improve upon the current manuscript draft and help

differentiate the work from what is previously published.

1. Since the novelty comes from the qualitative fitting of data it would be helpful to

emphasize that more in the text of the paper. For example, the discussion in the last

paragraph of page 9 and the next paragraph on page 10 is most instructive when

describing qualitative data fitting. As such the figures referenced in those sections

(Figures S1 and S2) should be incorporated into the main body of the paper and not

relegated to Supporting Information.

2. Figures 1 and 2 of the paper provide similar information. I would consider keeping

Figure 1 and eliminating Figure 2. Figure 1 is easier to read and adequately conveys

your main point.

3. Using the course terminology for the assignments (A03, A04) is somewhat confusing

especially when you are only really talking about one part of assignment A04 in the

paper. Please consider replacing that terminology in the paper with something that will

be more familiar to the reader.

4. In reading the assignments in the supporting information it is clear that students are asked

to replicate figures from recent journal articles utilizing spectral deconvolution. You

should make that clear in the body of the paper. For example: the meaning of the

lettering in Figure 2 (H, P, A, M) is not discussed. I assume that the reason the simulated

data has the lettering is to reproduce the original figure.

5. An alternative to norming the Gaussian by determining the maximum height is simply to

drop the standard normalization term in front of the exponential in the Gaussian function.

In this way the height of the peak can simply be set by a multiplicative factor.

6. The equation in the graphical abstract is inconsistent with the terminology used in

equations 1 and 2 of the text.

7. The entries in Table 1 should not include so many significant digits.

8. The formatting of the table needs to be adjusted so that it is clear the entries that

correspond with the “challenging in regard to” questions are grouped.

9. Some typos were noted in the manuscript while reading:

a. Page 8 Line 33: “columns” should be “column”

b. Page 9 Line 40 “addition” should be “additional”

c. Page 12 Line 13. Sentence needs to be reworded.

Overall the manuscript is a valuable contribution and will be of interest to many faculty working

with undergraduate students. Revisions that help emphasize the qualitative and intuition

building aspects will help clearly differentiate the contribution.

Dr. Rainer Glaser

Professor in Chemistry

Telephone: (573) 882-0331

Facsimile: (573) 882-2754

E-Mail: GlaserR@missouri.edu

WWW: http://faculty.missouri.edu/~glaserr

Department of Chemistry

University of Missouri–Columbia

321 Chemistry Building

601 South College Avenue

Columbia, Missouri 65211

USA

December 8, 2017

Professor Arthur M. Halpern

Associate Editor

Journal of Chemical Education

Email: ahalpern@jce.acs.org

RE: ed-2017-00772q - REVISED

Learning to Read Spectra: Teaching Decomposition with Excel in a Scientific Writing

Course

Andrew W. Muelleman and Rainer E. Glaser*

Dear Dr. Halpern:

Thank you very much for your email of November 13 regarding the above cited paper. We are very

happy that the three reviewers recommended publication with minor changes. We greatly appreciate the

many constructive suggestions by the reviewers and we have now prepared a revision of the manuscript

and of the Supporting Information (SI) considering all of the comments and suggestions made. Thank

you also very much for your email of December 6; your flexibility regarding the word count is very

welcome. All the changes made are described in detail below. In addition to the revised manuscript and

the revised SI, we also submit versions for review only on which deleted text is shown with

strikethrough and added text is shown in red.

Major Changes

(M.1) As suggested by the editor, we replaced the term “deconvolution” by the term “decomposition”

throughout the paper (including the title). In the Introduction at the end of the second paragraph ref. 9 is

cited which did use the term deconvolution and the new endnote 8 was added to explain that “Some

papers, including ref. 9, use the term “deconvolution” to describe the decomposition of a spectrum into

its individual bands.”

(M.2) Reviewer 2 suggests that Figures S1 and S2 and the associated text should be incorporated in the

text and that Figure 2 could be eliminated (or moved to SI). In section “major suggestions”, Reviewer 1

also writes that “…it seems like some of this connection is made in some of the supplementary

activities, but making that connection in this manuscript would greatly increase the curb appeal”.

We agree with Reviewers 1 and 2 that it would be useful to have Figures S1 and S2 with their legends in

the paper. At the same time, we thought that the paper needs Figures 1 and 2 because the

decompositions of UV and IR spectra present their own challenges and, hence, we had moved Figures

S1 and S2 to SI in the original submission. With the agreement by the editor, we retained both Figures 1

and 2 in the paper and we have now moved Figures S1 and S2 into the paper.

Former Figure S1 is now Figure 4, former Figure S2 is now Figure 5, and former Figure 4 is now Figure

6. The text in “Associated Content” was adjusted.

(M.3) Reviewer 2 (comment 5) and Reviewer 3 (re: excel implementation) commented on the

implementation of the norming step and, in addition, Reviewer 3 also suggested the possible use of the

sumxmy2() function in excel. We agree that the templates laid out in Figures 3 and 6 are neither the

only nor the shortest ways to approach those problems. On the other hand, the reviewers agree that the

stepwise approach we are employing is beneficial for the instruction of an audience with various levels

of mathematical skills. Two changes were made as follows:

In SI, the section “Worksheet Organization” was added on pages 2 and 3, and this section includes

versions of Figures 3 and 6 that illustrate the suggested shortcuts.

In the paper, in the text below equation 1, we changed the sentence “To set the maximum of the curve to

unity requires we divideing the fi() value by the maximum value max(fi()) in column B.”.

In the paper, in the text below equation 3, we added one sentence that reads “The stepwise approach of

Figure 3 is advantageous for the instruction of an audience with varying mathematical skills. Of course,

this is not the only way to approach the problem, and some alternatives are described in Supporting

Information.”

Finally, note that the formatting of Figure 3 was adjusted: the cell references are now shown in bold to

match the format used in Figure 6.

Response to Reviewer 1

(1.1) The changes described in M.2 address one of the major suggestions by Reviewer 1.

(1.2) Reviewer 1 suggests to make connections between the bands and the “actual transitions between

different vibrational modes/energy levels on an energy level diagram...” We totally agree that students

need to learn that ability and the connection between a band and its physical transition usually is taught

in lectures. The purpose of our paper is for students to learn how “to see the individual bands” and the

training of their ability to connect each band to its physical transition is a separate matter. One can teach

that connection very well and excellent software exists for illustration, but any such attempt would

essentially require a paper on its own.

(1.3) In the top panel of Figure 1, “(b)” was omitted. The legend suffices to explain its origin.

(1.4) As requested by Reviewer 1, Figure 4 (formerly Figure S1) shows the simulation of the spectrum

measured at pH = 8 together with the primitive Gaussian function. Cf. M.2.

(1.5) In the legends to Figures 1 and 2 the text describing the bottom panels was slightly different and a

thoughtful reader might have assigned meaning to this difference which was not intended. We added

the words “by decomposition” to the legend of Figure 1 so that both legends are fully consistent.

(1.6) In Figure 2, the arrows and letters were included in the original spectrum. In the revised legend,

we added a brief description of the letters that reads “Letters refer to various compounds discussed in

ref. 19 and arrows indicate decreasing () or increasing () concentration of substrate and products,

respectively, and bands for intermediates first increase and then decrease () in the course of the

reaction.”

(1.7) We recommend the use of 50 – 100 data points for the qualitative and the Solver-assisted

decomposition and, as requested, we added a brief explanation.

In the text above eq. (1), we write: “Based on experience, it It is recommended…”

In addition, we added one paragraph in SI at end of “Adjusting Solver Options” with the following text:

“The recommendation to use 50 – 100 data points between the left and right bounds is based on the

authors’ experience. Using fewer than 50 points (in the case of Figure 1 a step size of 10 nm) created a

decent first approximation solution, but failed to give enough credibility to smaller features. Using more

than 100 points (step sizes of 2, 1, or 0.5 nm) did not aid the solution in any noticeable way. In fact,

when using considerably more points the Solver solution took longer and seemed to be more likely to

find a poor solution.”

(1.8) Typos corrected: (a) “additional transition”. (b) “one wants to”. (c) “minimizeds” instead of

“minimized”. (d) ToC entries for former Figures S1 and S2 were deleted. (e) axis labels added to

Figures 4 (was S1) and 5 (was S2). (f) The use of the term “parameter” was confusing and only the term

“variable” is now used. The revised sentence reads “The Solver process requires initial parameters

values for the variables and it is a good practice to setting constraints on the values of the variables by

specification of reasonable ranges of their values is a good practice.”

(1.9) The goal of the qualitative method and of the Solver-assisted method are the same: To obtain a

best fit of the sum of Gaussians to the spectrum. We rephrased the last sentence in Introduction to

emphasize that the goals are the same and that the desired regression is accomplished in different ways.

The last sentence now reads: “Third, the activity can easily be extended to replace the manual

adjustment process to obtain the best fit with include an automated iterative nonlinear regression.

Hence, this part provides an opportunity to introduceing Excel’s Solver add-in.”

(1.10) An explanation of the function of a plot digitizer was added in the text above Figure 3. The

revised sentence is as follows: “A plot digitizer (software that transforms the image of a spectrum into a

set of (x, y) coordinates that can be employed in computer processing) is used to replicate…”

Response to Reviewer 2

(2.1-2) Changes described in M.2 address comments 1 and 2 by Reviewer 2.

(2.3) The terminology of the assignments reflects the course organization used since 2010 in the course

at MU (see ref. 2) and all the courses taught in China, and this terminology also has been used in our

paper on the curriculum, which is cited as ref. 1 in the current manuscript. This same terminology also

is used in all the files provided as part of Supporting Information. We have made every effort to retain

this terminology as the course evolved and we believe that this internal consistency over the years helps

our students and other parties to navigate the online resources.

(2.4) As requested, the lettering in Figure 2 has been clarified; cf. response 1.6.

(2.5) Alternatives ways to norming have been addressed; cf. M.3.

(2.6) Reviewer 2 pointed out an inconsistency of the equations in the graphical abstract and equations 1

and 2 in the text. Reviewer 2 is correct and the equations in the graphical abstract were revised.

(2.7-8) Numbers in Table 1 are now given to only one digit (instead of 2 digits in the original). Former

column 1 was split into two columns to clarify which entries go with “Challenging in regard to” and

“Beneficial in developing”, respectively. (Changes to Table 1 were made without using strikethrough

and red highlighting.)

(2.9) Typos corrected: (a) “this columns can” instead of “this column can”. (b) “additional transition”.

(c) In the second paragraph of “Student Responses”, the first sentence was reworded to read “This

project seems to best suited at to developing Excel skills and also to foster a deeper understanding of

chemical spectra.”

Response to Reviewer 3

(3.1) Alternatives ways to norming and using additional Excel functions (i.e., SUMXMY2) have been

addressed; cf. M.3.

(3.2) Regarding Figures 1 and 2. The spectra in the top panels are taken from literature. The spectra in

the center panels show student work (which might not be perfect). The spectra in the bottom panels

were created by the first author (AM) and they can be adjusted. The following changes were made to

improve Figures 1 and 2.

Figure 1: The original spectrum in Figure 1 is somewhat unorthodox in that the x-values are in the

range 260 – 600 nm with labels starting at 300 in steps of 50. The students’ simulation (center) covers

the range 250 – 600 nm (which is not quite perfect). The simulation by AM (bottom) did cover the

correct range 260 – 600 nm but the tick marks and labels did not match the published spectrum. The

image in the bottom panel was revised to show the correct tick marks and labels. For best results in the

paper, the right-side edges (x = 600 nm) should be aligned vertically (and the image in the center panel

will extend a little further to the left because its axis starts at 250 nm).

Figure 2: The size of the images were adjusted so that their x-axes (2100 – 1700 cm-1) are the same

length in all three images. For best results in the paper, the y-axes (at x = 2100 cm-1) should be aligned

vertically.

(3.3) Reviewer 3 is correct that the rightmost band in Fig. 2 is a good peak to start the decomposition

and this was made explicit in the revision. Six lines below equation 3, the first sentence of the

paragraph now reads “For spectra with isolated bands (i.e., rightmost band in Fig. 2), the initial…”

We believe that we have addressed all of the comments and suggestions with these revisions. We hope

this version will be acceptable and we are looking forward to hearing from you.

Sincerely,

Rainer Glaser

Tuesday,January9,2018at3:07:16PMCentralStandardTime

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Subject: RevisionRequestedforManuscriptIDed-2017-00772q.R1Date: Tuesday,January9,2018at2:40:16PMCentralStandardTimeFrom: JournalofChemicalEducaKonTo: Glaser,RainerE.

09-Jan-2018

Journal:TheJournalofChemicalEducaKonManuscriptID:ed-2017-00772q.R1Title:"LearningtoReadSpectra:TeachingDecomposiKonwithExcelinaScienKficWriKngCourse"Author(s):Muelleman,Andrew;Glaser,Rainer

DearDr.Glaser:

BeforeIapproveyourmanuscriptforpublicaKon,pleasemakeaddiKonalchangestoitbasedonthecommentslistedattheendofthisle[er.

Youshouldsubmityourrevisionnolaterthan08-Feb-2018.

Whensubmi^ngyourrevisedmanuscriptthroughACSParagonPlus,pleaseincludeastatementthatindicatesthechangesmadetoit.

Toreviseyourmanuscript,logintoACSParagonPluswithyourACSIDath[p://paragonplus.acs.org/loginandselect"MyAuthoringAcKvity".ThereyouwillfindyourmanuscriptKtlelistedunder"RevisionsandResubmissionsRequestedbyEditorialOffice”.Youroriginalfilesareavailabletoyouwhenyouuploadyourrevisedmanuscript.Ifyouarereplacingfiles,pleaseremovetheoldversionofthefilefromthemanuscriptbeforeuploadingthenewfile.

Priortosubmi^ngthemanuscript,pleaseensurethatitisincompliancewiththeJournal’sauthorguidelines,whichareavailableath[p://pubs.acs.org/paragonplus/submission/jceda8/jceda8_authguide.pdf.

FundingSources:AuthorsarerequiredtoreportALLfundingsourcesandgrant/awardnumbersrelevanttothismanuscript.EnterallsourcesoffundingforALLauthorsrelevanttothismanuscriptinBOTHtheOpenFunderRegistrytoolinACSParagonPlusandinthemanuscripttomeetthisrequirement.Seeh[p://pubs.acs.org/page/4authors/funder_opKons.htmlforcompleteinstrucKons.

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ACSPublicaKonsusesCrossCheck'siThenKcatesojwaretodetectinstancesofsimilarityinsubmi[edmanuscripts.Inpublishingonlyoriginalresearch,ACSiscommi[edtodeterringplagiarism,includingself-plagiarism.Yourmanuscriptmaybescreenedforsimilaritytopublishedmaterial.

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maybescreenedforsimilaritytopublishedmaterial.IlookforwardtoreceivingyourrevisedmanuscriptforpublicaKoninJournalofChemicalEducaKon.

Sincerely,

ArthurM.HalpernAssociateEditorJournalofChemicalEducaKonFax:(202)354-4541Email:ahalpern@jce.acs.org

*************************************************************CommentstoAuthor:

1.ThecurrentfuncKoningoftheURLsinreferences2and20hasbeenconfirmed;pleaseupdatetheaccessstatements:“(accessedDec2017).”PleasechecktheURLsagainandupdatethestatementspriortouploadingthefinalrevisedmanuscriptfile.

2.TheURLforreference21shouldtobeupdated:“h[ps://automeris.io/WebPlotDigiKzer/(accessedDec2017).”

3.ResoluKonofFigures1(at254pixelsperinch,orppi),Figure2(at220ppi)andFigure4(220ppi)arelowerthanopKmalforpublicaKon(atleast300ppi).CanhigherresoluKonphotosbesubsKtutedinplaceoftheseimages,renderedfromtheoriginalsource(insteadofupsampledfromalow-resoluKonintermediatefile)?PerhapsyoucanusethesamemethodusedtoproduceandembedFigure3(whichasexcellentresoluKon)forthesefigures.

*************************************************************FORASSISTANCEWITHYOURMANUSCRIPTSUBMISSIONPLEASECONTACT:

ACSPublicaKonsCustomerServices&InformaKon(CSI)Email:support@services.acs.orgPhone:202-872-4357TollFreePhone:800-227-9919(USA/Canadaonly)------------PLEASENOTE:Thisemailmessage,includinganya[achments,containsconfidenKalinformaKonrelatedtopeerreviewandisintendedsolelyforthepersonaluseoftherecipient(s)namedabove.NopartofthiscommunicaKonoranyrelateda[achmentsmaybesharedwithordisclosedtoanythirdpartyororganizaKonwithouttheexplicitpriorwri[enconsentofthejournalEditorandACS.Ifthereaderofthismessageisnottheintendedrecipientorisnotresponsiblefordeliveringittotheintendedrecipient,youhavereceivedthiscommunicaKoninerror.PleasenoKfythesenderimmediatelybye-mail,anddeletetheoriginalmessage.Thankyou.

Dr. Rainer Glaser Professor in Chemistry

Telephone: (573) 882-0331 Facsimile: (573) 882-2754 E-Mail: GlaserR@missouri.edu WWW: http://faculty.missouri.edu/~glaserr

Department of Chemistry University of Missouri–Columbia

321 Chemistry Building 601 South College Avenue Columbia, Missouri 65211

USA

January 25, 2018

Professor Arthur M. Halpern Associate Editor Journal of Chemical Education Email: ahalpern@jce.acs.org RE: ed-2017-00772q – REVISION R2

Learning to Read Spectra: Teaching Decomposition with Excel in a Scientific Writing Course Andrew W. Muelleman and Rainer E. Glaser*

Dear Dr. Halpern: Thank you very much for your email of January 9 regarding revision R1 of the above cited paper. We are very happy that the changes made in R1 are acceptable. We have now made the additional changes you requested and the specific changes are as follows.

(1) The URLs in refs. 2 and 20 were checked again and the access statements were updated to read “(accessed Dec 2017).”

(2) As suggested, the URL for ref. 21 was updated to include “https://automeris.io/WebPlotDigitizer/ (accessed Dec 2017).”

(3) Resolution of Figures (other than Fig. 3, which is fine): Higher resolution images were substituted in place of the former images (300 dpi or more). Figure 5 was redone to improve the y-axis tick marks. The new images were inserted into the R2 version and resized.

We hope this version will be acceptable and we are looking forward to hearing from you.

Sincerely,

Rainer Glaser

Monday,February5,2018at9:34:37AMCentralStandardTime

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Subject: JournalofChemicalEduca2onManuscriptIDed-2017-00772q.R2ReadyforPublica2onDate: Monday,February5,2018at12:47:14AMCentralStandardTimeFrom: JournalofChemicalEduca2onTo: Glaser,RainerE.

05-Feb-2018

Journal:TheJournalofChemicalEduca2onManuscriptID:ed-2017-00772q.R2Title:"LearningtoReadSpectra:TeachingDecomposi2onwithExcelinaScien2ficWri2ngCourse"Author(s):Muelleman,Andrew;Glaser,Rainer

DearDr.Glaser:

Wearepleasedtoinformyouthatyourmanuscripthasbeenacceptedforpublica2onintheJournalofChemicalEduca2on.TheJCEEditorialStaffhascompletedworkonyourmanuscriptandhasforwardedittotheACSPublica2onsofficeforfinaledi2ngandproduc2on.

YouwillbecontactedinthenearfuturebytheACSJournalProduc2onStaffregardingtheproofsforyourmanuscript.Pleasenote:AnACSIDisrequiredtoaccessproofmaterials.IfyoudonothaveanACSID,youwillbepromptedtocreateoneorgotoh]p://www.acschemworx.orgtoregister.

A_eryouapproveyourproofs,yourmanuscriptwillbepublishedontheWebinapproximately48hours.Inviewofthisfastpublica2on2me,itisimportanttoreviewyourproofscarefully.OnceamanuscriptappearsontheWebitisconsideredpublished.AnychangetothemanuscriptonceitappearsontheWebwillneedtobesubmi]edtothejournalofficeasaddi2onsorcorrec2ons.

Thankyouforyourcontribu2ontotheJournalofChemicalEduca2on.

Sincerely,

NorbertPientaEditorinChiefJournalofChemicalEduca2oneic@jce.acs.org

MarySaeckerManagingEditorJournalofChemicalEduca2onmsaecker@jce.acs.org------------PLEASENOTE:Thisemailmessage,includinganya]achments,containsconfiden2alinforma2onrelatedtopeerreviewandisintendedsolelyforthepersonaluseoftherecipient(s)namedabove.Nopartofthiscommunica2onoranyrelateda]achmentsmaybesharedwithordisclosedtoanythirdpartyororganiza2onwithouttheexplicitpriorwri]enconsentofthejournalEditorandACS.Ifthereaderofthismessageisnottheintendedrecipientorisnotresponsiblefordeliveringittotheintendedrecipient,youhavereceivedthiscommunica2oninerror.Pleaseno2fythesenderimmediatelybye-mail,anddeletetheoriginalmessage.Thankyou.