Thank you for the useful video. I am currently using some equipment in the laboratory, including the X-ray diffraction, your method is excellent and accurate.

@IAMMDiffractionFacility

2 жыл бұрын

Thank you for the kind words, and I'm glad the video helps!

Thank you for for excellent explanation. I have found several video about IDENTIFICATION XRD but this is the best.

@IAMMDiffractionFacility

11 ай бұрын

Wow, thanks!

Best tutorial on how to use X'Pert that I have seen it

@IAMMDiffractionFacility

3 жыл бұрын

Thank you so much for the kind words!

Perfect. Thank you very much for putting your time into making those videos...

If you would like to utilize the Diffraction Facility for data collection and/or analysis, please email Michael Koehler at mkoehler@utk.edu.

Excellent presentation!Thank you very much.

thanx a lot Keller! your video is very informative.

Thank you sir for so much informative video.

Thank you for excellent explanation!

@IAMMDiffractionFacility

3 жыл бұрын

You are welcome!

thank you for all this information

@IAMMDiffractionFacility

Жыл бұрын

My pleasure!

sir I have confusing the selection of pattern list. In what criteria you have selected? In this video you have selected on the basis of score then NML. I have seen highest score card, the mineral which is not possible to present on that sample. I am working on clay mineral identification.

@IAMMDiffractionFacility

Жыл бұрын

I'm not sure I fully understand, so let me know if my answer doesn't answer your question. I first use the score as a guide. I do not assume any card/phase is present just because of a high score. I will select a card with a high score, and then I will look at my diffraction pattern (the left window) to make sure that the peaks from the card match well with the peaks in my sample. Regarding your sample and results, it could be that the highest score match that you say cannot possibly be in your sample has a very similar crystal structure to the phase in your sample, even if the elements aren't necessarily perfect. Why do you say that the mineral is not possible in your sample?

@waheajoy1993

Жыл бұрын

​@@IAMMDiffractionFacility thanks for your reply...I will reaffirm that the score card is the highest possible mineral present... I am newly using this software....

@waheajoy1993

Жыл бұрын

@@IAMMDiffractionFacility Sir I will sending my xrd raw file of one sample..Could you helf me to the identification. I would like to check your finding and my identification....

Thanks a lot for this informative video

Thank u very much for your best explanation but for me I use 1% Sm doped Zno XRD result my question if will find tow or one unique phase of ZnO and if have one phase ZnO how I will select the best of patterns please anser me sir

thank you for your nice presentation of phase identification. my question is that: can you perform phase identification just by search and matching without doing baground determination and search peak?

@IAMMDiffractionFacility

3 жыл бұрын

Yes, you can perform phase ID without doing background and searching for peaks. However, these steps help if you are having some difficulty with phase ID.

Hi. may i ask why my percentage does not appear?

What is the name in Resazch Gaet I want to ask you about how to add the reference in the report

@IAMMDiffractionFacility

Жыл бұрын

I apologize, but I do not understand. What is Resazch Gaet?

Very enlightening video, congratulations on the work! I have a question, I work with graphene oxide and reduced graphene oxide, I already looked it up in my x'pert database and there are no cards for these materials. I also searched the free crystallophy database and it doesn't have it. Is it possible not to have a card of some material? Is it possible to compare a card that was downloaded with the material under analysis? And finally, can you indicate any free database that can be downloaded? I use just the PDF2.

@IAMMDiffractionFacility

2 жыл бұрын

Thank you for the kind words! It certainly is possible for a material to not be in a database. The database can be old, you could grow a new material, etc. However, I would imagine that graphene oxide would exist in some database...I thought I've looked it up before, but don't hold me to that. What year is your PDF2 from? If you insert a .cif file from an outside database, it doesn't show up nicely like the ones you see in the video. It gets inserted as a phase. You could then try to refine that phase in order to see where the peaks appear though. Unfortunately, I am unaware of any free databases other than the Crystallography Open Database. Sorry!

Very helpful thank you.

Hello sir.. My sample is BaZrS3 I am not able to find this in the list what should I do then?

Fantastic video

@IAMMDiffractionFacility

2 жыл бұрын

Thanks! 😃

Excellent Tutorial ! Thank you very much. I request you to provide Oxide mixture.xrdml file for training purpose

@IAMMDiffractionFacility

3 жыл бұрын

That is an excellent suggestion, and I apologize for not responding sooner. It has been on my list to find the file, but I kept forgetting. I have now uploaded it to our website (www.jiamdiffraction.com/documents). If you look under "Other Documents," you should see "XRDML file for oxide mixture, to be used with phase identification video." It is a zip file that contains the XRDML file (the website wouldn't let me upload the .xrdml file without first zipping it). I didn't use the best data collection parameters for phase identification purposes, but it illustrates what it needs to.

Hello,I have a question.If my database doesn’t contain my desired compound and it’s information, what can I do?.For example I am working with La0.6Mg0.4MnO3(Doping Mg in LaMnO3).And my database doesn’t contains this compound. How can I insert It's information into my database?

@IAMMDiffractionFacility

Жыл бұрын

I do not know of a way to add phases to databases. I'm not saying it is impossible, I simply haven't done it myself. If you have the .cif file, you can first open your data and then choose File, Insert, and choose the .cif file. This will add the .cif file as a phase in your HighScore Plus file that you can then refine, but it doesn't add it as a searchable phase for search/match. I'm guessing that the Mg doping doesn't change your crystal structure by much; maybe it changes the lattice parameters a little bit. Is that correct? If so, you can probably just use the LaMnO3 reference file, refine the lattice parameters, and see how they change from those given for LaMnO3. I don't know if such a thing is possible with this phase, but the lever rule can often help you determine composition. If you know the lattice parameters of LaMnO3 and some other Mg-doped LaMnO3, this may be an option.

Thank you very much for the video sir. Can you share the software download link please?

Excellent explanation! Thank you so much!

@IAMMDiffractionFacility

4 жыл бұрын

I'm glad it was helpful!

Excellent!

@IAMMDiffractionFacility

2 жыл бұрын

Thank you!

thank you for this information its really helpful. can you please provide link to download a free Expert highscore software?

@IAMMDiffractionFacility

Жыл бұрын

I'm glad it helped! Unfortunately, HighScore is not free software, so I am unable to provide it to you for free. I can only advise you to reach out to Malvern Panalytical to find out how to buy it. I wish I could give you cheaper information!

i am using the xpert high score 3.0.5 version in which tolrance menu during retviled is not shown....

@IAMMDiffractionFacility

3 жыл бұрын

Apologies for the slow reply! Unfortunately, I'm not sure how to change something like solver tolerance in that version. However, whatever default value is set will probably work just fine.

thanks a lot, i have a doubt. When I accept a candidate, the score in the pattern list automatically changes, but in your video they stay the same as in the candidate lists, how is it?

Thanks for all your great work.Please explain the importance of score we see for each reference and the scale factor .In search match , searching by profile data ,peak data , profile and peak data give different candidates ...Can you explain how and why so? And also intensity significance in searching(match intensity)?

@IAMMDiffractionFacility

3 жыл бұрын

I recommend going to Help, Show Help, and then click the "Search" tab. Type in "Search-Match Algorithm," and you will see a list of options. "Search-Match Parameters" and "Search-Match Algorithm" should have some of the answers you seek. Score...this just tells you how nicely your pattern matches the candidate pattern based upon the algorithm that the software uses. Just because a file has a low score does not mean that it is not in your pattern though. This can be the case if you have a very small amount of a phase present in the pattern. The score is a very useful guide, but you must still apply your own thinking and reasoning to the final phase determination. I'll be honest, I'm not sure how they use scale factor in search-match. Even with the help files, the difference between profile data and peak data is not overly clear. This is what I THINK the difference is. Profile data is also called scan data. When you first open your .xrdml file, you can right away perform a search-match, but the only option you have at that point is profile data. When you perform a search-match without first performing a profile fit, the software secretly determines the background and strips the Kalpha2 wavelength for use in the search-match (it does this only for calculation purposes, it does not change the data that you see on the screen). If you perform a peak search, then you get the option to perform search-match using peak data or profile data. I believe that using peak data will use the data shown in the Peak List that is a result of your peak search (and profile fit, if you perform that). As stated in the help file, it will use only INCLUDED peaks linked to the Kalpha1 wavelength. "Included" is emphasized because this provides a nice feature. Let's pretend that you have a multiphase sample. If you want to perform a search-match using only certain peaks, you can choose to exclude any peaks you do not want to use in the Pattern List (right-click the peak, choose "Set Peak(s)", and choose "Excluded"). After you exclude peaks, you can perform a search-match using only peak data, and the search-match will completely ignore all excluded peaks; it pretends that they don't exist. For example, if you exclude the silicon peaks from the file I show in the video and then perform a search-match using peak data, MnO2 has a score of 100%. Overall, my feeling is that you probably get better results if you use peak data because you can do a better job at making sure that you have a nice profile fit. However, I will often skip performing a peak search and profile fit and just do a search-match with profile data as that usually gets me the same general answer for simple patterns. If the pattern is difficult to analyze, I will move on to searching for the peaks and performing a profile fit before my search-match. I hope that was clear, it can be tricky to explain.

@gauravgupta6097

3 жыл бұрын

@@IAMMDiffractionFacility Thanks for you really nice explanation. I just want to add what i know about Scale Factor. Higher is the scale factor- more is the reference pattern intensity is contained in the scan data.So major phase will have higher Scale Factor. Using Ideall option identifies all peaks automatically using all these procedures, now it will be easier to understand it too. Your explanation will be very useful for me to apprehend and analyse the XRD data and software.

Well explained 👍 what if V is getting disappeared by dragging 2 different phases? So which phase will be acceptable?

@IAMMDiffractionFacility

3 жыл бұрын

That is when phase identification gets fun, assuming you like puzzles! I also see at least two possible situations that you are in. I will detail both since I do not know your experience level with phase identification. Situation #1: You are only looking at one V marker when dragging the two phases. Ideally, you do not want to base a phase identification off of only one peak. Unfortunately, this is unavoidable at times, such as when you have a very small percentage of a phase present so that only the strongest peak is visible. If your phase is in a larger quantity, then hopefully you will have multiple peaks that match it. If you left-click the candidate and look to the right of your screen in the object inspector, you should see a slide bar that allows you to change the scale. Slide that bar so that the strongest peak in the candidate pattern matches the intensity of the peak in your diffraction pattern. Then you can make sure that other strong peaks also appear in your pattern. You don't want to see strong peaks in the candidate pattern that don't appear in your diffraction pattern. Situation #2: Both candidate patterns that you select have the same set of peaks. This is certainly a possibility. One situation in which this can happen is if the crystal structure is essentially the same but one element is replaced by another in the chemical formula. If this is the case, maybe you can pair XRD with another technique like XRF in order to determine the elemental composition of your sample. This should give you more confidence in which phase you actually have. If neither of those situations describes yours, let me know and please provide more detail.

Thanks for for this video. I have a question. I want to write using "Retrieve Pattern by - text search - formula". How can I enter the chemical formula using this section. For example 2CaMg3Si2O5(OH)4

@IAMMDiffractionFacility

2 жыл бұрын

Sorry for the delay! I'm not sure I'm reading your formula right, but I would think it would be something like Ca2 Mg3 Si2 O5 ( O H )2. If you are having trouble finding a phase that you think is present in your sample, you could always open whatever database HighScore is using and then search the database directly for all reference patterns that contain those elements. This will help you ensure that the phase is even in your database. I hope that made sense!

thank you for the tutorial, I am getting low match score, how low is acceptable, and what to do if one get low match as from 39 to 14 and below too. I got a complex ceramic mixture thanks

@IAMMDiffractionFacility

3 жыл бұрын

It is difficult to say how low is too low. I really just look at those values as guides to help me determine which phases I should check first. What you really want to do is click on the candidate entry and then look at the location and relative intensity of the lines that appear in the diffraction pattern window. If you see all of the main peaks of the candidate phase, it is probably a good match. If you can't find any phases for which the peaks in your diffraction pattern match the main phase peaks, I can quickly think of three questions that you may want to ask yourself (in no particular order). (1) Is it possible that you have an element present in your sample that you didn't think you did? EDX or XRF can help determine if that is the case. (2) Is it possible that you have a large amount of preferred orientation/texture in your sample? That can make identifying phases more difficult. (3) Is your database up to date? If you are using an old database, it could be that it simply doesn't contain the correct reference patterns if they were added more recently. If I'm really having trouble identifying a phase, I will sometimes allow the search & match program use ALL elements for the search. You will get some elements that you know definitely aren't in your sample. However, if a particular phase fits extremely well (a score in the 80s or 90s), then you can be pretty sure that the phase has a very similar crystal structure as yours even if the elements are wrong. If you can provide any additional details (e.g., what is your maximum intensity, are you unable to identify ANY phases or just minor phases, etc.), I'll help further if I can.

@gauravrajak007

3 жыл бұрын

@@IAMMDiffractionFacility thanks for your quick and helpful reply.

Thank you, so helpful

@IAMMDiffractionFacility

3 жыл бұрын

Thank you for the kind words. I'm glad it was helpful!

Thank you Mr.

Hi, could you tell me when is advised to use by search peak? I am processing a wood sample with a low inorganic content, so the amorphous part of the wood gives a huge hump. Would be this the case?

@IAMMDiffractionFacility

2 жыл бұрын

I typically only use "Search Peaks" when I am having trouble identifying what phase some peaks in my pattern belong to. It's perfectly fine to use "Search Peaks" all the time, I just skip it to make analysis a little quicker for most patterns.

i want to analyze soil samples from industrial sites for the detection of heavy metals, is there any specific method or does the same method work

During peak match, Can i insert a CIF file for a specific structure and then make the software match the rest of the peaks leaving the ones which are matched with the CIF file? I tried doing that but doesnt seem to work

@IAMMDiffractionFacility

3 жыл бұрын

I couldn't really find a way to make that work either. Here is another option though. 1) Load your diffraction pattern. 2) Insert the CIF file. 3) Somewhere on the screen, you should see an integral sign with an orange triangle next to it, and inside the triangle is an "F" To the right of this symbol, you should see text that says either "Automatic" or "Manual." You want that text to say "Manual." Once it does, click the integral/triangle button. 4) Now that you see which peaks correspond to the CIF phase, you can right click on the diffraction pattern and choose "Insert Peak." When you move your cursor around the diffraction pattern, you should see a green outline of a peak. Any place that you see a peak not identified by the CIF phase, left click a peak in that position. 5) Run a search/match. You can set up your restrictions like you normally would, but then click the Parameters tab. For "Data source," you can play with the three different options (Peak Data, Profile Data, and Peak & Profile Data) to see if one of them works better than the others. I tried all three options with some rather simple data, and although the results were slightly different, they all found the right phase. Let me know how it goes or if you have any problems!

Thanks for the video, may I know if there is a way to check the accuracy of the result?

@IAMMDiffractionFacility

2 жыл бұрын

I would suggest performing Rietveld refinements upon whatever phase(s) you identified. This will give you a better indication as to how well the phases match the pattern (kzread.info/dash/bejne/ioil2pSiepm0hKw.html). You do need to be aware that things like preferred orientation or large crystallite size can cause issues with refinements and make it look like your selected phase(s) do not match well. Was your question just a general question or is there a certain reason you doubt your result?

how to find the percentage of the phases present in a pattern. for example the secondary phase is 3%.?? how we can do it?

@IAMMDiffractionFacility

3 жыл бұрын

Thank you for the question! Please see my other video, and let me know if you have any questions after watching it: kzread.info/dash/bejne/ioil2pSiepm0hKw.html

A low score means isn"t my interested phase? all ways I try de maximum score i have obteined was 60 %, is that normal friend? my sample is very complex but I am interested about phosphorus.

@IAMMDiffractionFacility

Жыл бұрын

I would be pretty happy with a score of 60%, especially if the pattern is very complex. My highest scores happen when I have only one (maybe two) phases and the pattern looks very nice and simple. Regardless of what score you have, it is very important to visually inspect the match yourself, don't just base your decision only on the score. I think of scores as guides to help you find the right match more quickly; however, you need to make the ultimate decision. Are there other phases that have higher scores? Does phosphorous have strong peaks at 2theta locations where you have no peaks?

@JoaoBatista-yr3it

Жыл бұрын

@@IAMMDiffractionFacility Thank you for answereing. As I said my sample is very complex it has a lot of metals and possibly is a ceramic material once they are sewage sludge ashes burned at high temperatures. Even I choose only P linked to Mg, Al or Ca ( these are my target) I still have a low score something like about 30 % in the bigger peaks. What you suggest in my case dear friend? I have no experience with this analyses and your video has helped me so much.

@IAMMDiffractionFacility

Жыл бұрын

Can you email me the raw data at mkoehler@utk.edu and tell me all the elements you think you have in your sample? If I have time, I can take a look at it and see what I think.

Thanks for the explanation Michael, as always very helpful. After you done the fitting, how do you save the data. I would like to graph it using origin and present the experimental and fitting graphs. Also, is any way to get a cif file from it? I want to visualize the structure maybe using vesta. Thanks for your help

@IAMMDiffractionFacility

4 жыл бұрын

Dang, I wrote a reply and tried to submit it, but KZread messed up on me. I'm going to try again in a little bit, but I just wanted to let you know I wasn't ignoring you!

@IAMMDiffractionFacility

4 жыл бұрын

Let's try this again. If you want to get the collected and calculated patterns, there are a couple of ways (slight variation between the two). I'm going to give you one way to start, but let me know if this doesn't work so I can try the other way. You know the large section of the screen that has the Refinement Control tab in it? Look at the other tabs, and you should see one that says something like Anchor Scan Data. Go there, right-click on any part of the table, and choose Customize Anchor Scan Data..." On my version, I see a window appear that has three options in it. Click and drag Icalc [cps] and place it in the table next to the other headers (you can put it between whatever existing headers you like). Do the same thing for Iobs [cps]. Once you exit out of the small Customization window, the two columns you added should have numbers appear. All you have to do now is right-click on any number in the table, press Crtl+A to select all, press Ctrl+C to copy, and then paste it into Excel. You'll have all of the columns, including the calculated and observed intensities. When it comes to a .cif file, I'm not sure if there is a way to export your newly refined phase to one. I wonder if it would work to just modify an existing .cif file for the phase (before refinement) with the new values obtained after refinement. I'm assuming the only things really changing in the .cif file are the lattice parameters, right?

i am also convert file asc fie,but not open file ,option show different step sizes are dedictaed ??? please answer

@IAMMDiffractionFacility

Жыл бұрын

I'm sorry, but I do not understand the question. Can you try asking again?

Thank you for those tutorials. Could you please tell me how did you change the legend name? In my software, it shows the reference code by default.

Hello There, I am using COD database compatible with Xpert highscore plus for Rietveld analysis. I continued with the tutorial until the step you change the phase asignments to pattern by CTRL+A and right clicking. After doing so, I did not find any numbers or phase names appearing on my graph. Moreso, I double clicked on the phases to see if they have structure data in the file or not which was answered by the software with an error. "Can't read new object version of: TPhase (6) This document/file was written with a later version of HighScore (Plus)." Kindly what do you think is the reason to this error? When I accept the error by clicking ok on it, It shows the data points for the XRD but no structure. Thanks in advance for your reply.

@IAMMDiffractionFacility

Жыл бұрын

Oh goodness, I have not run into that error before. I haven't tried using the COD database in HighScore Plus though either. When you say that it shows the data points for the XRD but no structure, do you mean it shows where the peaks should be for that reference pattern? And you are able to see the diffraction pattern that you collected on an instrument and loaded into HighScore Plus?

Great video

Thank you very much for this video Michael. I wanted to ask you what exactly is the reason for not subtracting and replacing the background? Also if you ever insert the peaks by yourself or always with the search peaks function? (The person who "taught" me how to use the program indicated I should always subtract the background and insert the peaks by myself preferably). Im working on laterite soil samples with pretty bad cristalinity, and a lot of possible trace elements present, so im having a difficult time with phase identification apart from the obvious goethite.

@IAMMDiffractionFacility

3 жыл бұрын

My reason for not subtracting the background before performing phase identification is that it brings the entire pattern very close to the X-axis. When the pattern is so low, the lines for the candidate reference patterns become more difficult to see. If you simply fit the background but don't subtract it, the peak locations of the candidate reference patterns are much more obvious. If that doesn't make sense, try it both ways to see the difference for yourself. Not subtracting background right away is personal preference. You can always subtract the background later once you identify all of the phases if you like. Or you can subtract the background first, it really is your call. Regardless, it shouldn't affect the phase identification results. Regarding marking peaks, it likely depends upon your diffraction pattern. Most of the time, I have pretty nice peaks, so using the search peaks function gets me most of the way there. It might make a mistake by incorrectly marking a peak or skipping a peak, but that is where I say to perform a visual inspection and make whatever corrections are necessary. If you have a ton of peaks in your diffraction pattern, using the search peaks function can save a bit of time by marking the vast majority of peaks for you. Truth be told, I don't often mark peaks at all unless I am having trouble with phase ID. For most of my patterns, going straight from background determination to search & match works perfectly fine. If you have low crystallinity and your peaks and pattern are rather ugly, it very well may make more sense to manually mark the peaks. I'm not sure if you were shown (or if I showed it in the video), but you can even manually change the shape and size of individual peaks before performing the profile fit. If I didn't show that in the video and you are curious about it, let me know so I can give you more information. Regarding your samples, I'm sorry to hear about the low crystallinity! That can be a pain. Are you having trouble identifying the peaks (however ugly they may be) that you have?

@davidcartwright337

3 жыл бұрын

@@IAMMDiffractionFacility First of all thank you very much for the rapid response Michael, i appreciate it. I see what you say about the candidate reference pattern lines. I wasnt aware of the peak modification tool for insert peaks, I will definitley give it a try, because I used to insert them but I have some peaks that are really thick, so my inserted peak would be quite discordant with the real one. Yeah, quite hard working with max scores around 30, although using the defualt profile fit and the search peaks function plus the search & match restrictions I was able to conduct a more relaible phase ID, so again thanks a lot. I will keep working on them and varying the parameters and restrictions to see how it goes.

Hello Thanks for uploading such a good video. i have question regarding phase identification, that if we have no clear peaks in our data sample, how we will identify which elements or compounds are present in our data ?

@IAMMDiffractionFacility

3 жыл бұрын

I am unsure of what other options you have to identify phases. However, if you want to know what elements are present in your sample, you could try EDS/EDX or XRF.

@OneNerdTube

3 жыл бұрын

@@IAMMDiffractionFacility i have done XRF studies on my sample. it show me Si AL and Fe also. i need to show these elements on XRD graph. When i upload the data in highscore plus so it doesn't match with any of the those data. Also it is important to tell you that my sample is completely Amorphous. No crystalline structure is available in it as there is no peak in it

@IAMMDiffractionFacility

3 жыл бұрын

If it is completely amorphous, you aren't going to be able to see any peaks as they are generated from the crystalline portions of a sample. Unfortunately, I don't believe XRD can do what you want it to do in this situation, unless you are willing and able to do something like heat your sample to get some crystallinity to form.

@OneNerdTube

3 жыл бұрын

@@IAMMDiffractionFacility Yes there is not peak in it. Also you say that i need to heat it so it become crystalline, No. With heat it become more Amorphous.

@DIVYASHARMA-ge2uy

Жыл бұрын

@@OneNerdTube I think by heating he means performing a heat treatment, like calcination, for a good amount of time (e.g. 2 hours or so). This method has, in fact, been used by researchers to improve crystallinity in the materials they synthesized.

why i can't delete the abnormal peaks with hitting delete on keyboard?

@IAMMDiffractionFacility

4 жыл бұрын

It's difficult to say unless I am watching you try to delete it. You can hover your cursor over the peak marker and hit delete (make sure the peak list tab is open), which is what I think I said in the video. If that doesn't work, you can select the peak in the peak list tab and hit delete. There may also be an option if you right click the peak in the peak list to delete it. Do any of these work for you?

Sir i have a problem in quantifying the different phases present in my sample. Can you explain me the procedure for the same?

@IAMMDiffractionFacility

3 жыл бұрын

I do have a separate video for phase quantification. Please see this: kzread.info/dash/bejne/ioil2pSiepm0hKw.html. If you have further questions about phase quantification, please leave them under that video.

Hello! thanks for this video, just a question please : is it wrong if I choose subtract to correct baseline? and if it is not good choice how can I correct it manual ?

@IAMMDiffractionFacility

2 жыл бұрын

It isn't wrong to choose to subtract the background. I don't do it because it brings the entire diffraction pattern closer to the X-axis, which makes it much more difficult to see the lines from the candidate patterns. If you want to subtract the background, I would recommend first accepting whatever background fit works for your sample, perform phase identification, and then subtract the background as a last step.

@khadidjamessabih0394

2 жыл бұрын

@@IAMMDiffractionFacility Thank you very much, I really appreciate it.

thank you so much and best regards

Hello, when I do a rietveld analysis, I encounter the warning "No structural data for simulation/refinement." Do you know why this problem occurs?

@IAMMDiffractionFacility

3 жыл бұрын

Check out this video: kzread.info/dash/bejne/q3uFprp8iKjHobw.html. I hope it helps!

@suleymangokhancolak8747

3 жыл бұрын

​@@IAMMDiffractionFacility Thanks So much:). I watched this video your suggested. But the problem is not the same.

@IAMMDiffractionFacility

3 жыл бұрын

@@suleymangokhancolak8747 Hmmm...so if you double click the candidate reference pattern and scroll almost all the way to the bottom (just above the diffraction pattern at the bottom of the file), you are able to see the atomic positions?

@suleymangokhancolak8747

3 жыл бұрын

@@IAMMDiffractionFacility Yes I can see

@IAMMDiffractionFacility

3 жыл бұрын

@@suleymangokhancolak8747 Okay. When you convert pattern to phase, go to the refinement tab, click the plus sign next to your phase, then click the plus sign next to Atomic Coordinates, then click the plus sign next to one of the elements, you see position information for X, Y, and Z?

Hi Sir, can you please make the video on phase quantification for amorphous materials like GGBS, Fly ash which are useful for civil engineering people to characterize the material

@kaneezfatima5242

11 ай бұрын

Can you please tell me how to download n install highscor plus .

can i get the x'pert high score software sir

@IAMMDiffractionFacility

Жыл бұрын

You need to contact Malvern Panalytical for the software. Because it is licensed, I can't give it to you. Sorry!

@thendralkrishna7319

Жыл бұрын

OK sir thank u

شكرا

I want to do a semi-quantitative analysis to calculate phase fractions in a mixture using Xpert high score....plz help

@IAMMDiffractionFacility

2 жыл бұрын

Have you seen our other video on this topic? If not, it is here: kzread.info/dash/bejne/ioil2pSiepm0hKw.html

could you please explain how to find zeolite and gismondine phases in XRD pattern using Xpert high score.

@IAMMDiffractionFacility

3 жыл бұрын

For zeolites, you could select aluminum, oxygen, hydrogen, sodium, potassium, magnesium, and calcium as possible elements. My understanding is that gismondine is also a zeolite, so the same search should work for it. Essentially, find what elements are in the phases that you think are in your sample, and then enter those in the periodic table screen that I show in the video. Depending on your version of HighScore Plus, you might have a couple more options in the Edit Restriction Set window. You can go to the Strings tab and enter the compound name or mineral name to narrow down the search results. The second additional option is to go to the Mineral/Zeolite Class tab. Under Mineral Classification, you can scroll all the way to the bottom and choose ZEO - Zeolite (Family). Under Zeolite Classification, you can scroll down and choose GIS - Gismondine.

sir how to calculate lattice parameter of composite film Polyvinyl Achohol (PVA)-LaFeO3 with different concentrations

@IAMMDiffractionFacility

2 жыл бұрын

I recommend watching the phase quantification video (kzread.info/dash/bejne/ioil2pSiepm0hKw.html). In the process of refining for quantification, you also get the lattice parameters.

@faheemwani1996

2 жыл бұрын

sir how to calculate lattice parameter of composite film with different concentrations of doping

Hi ... from where i get pdf2 file can help me?

How can I got 2019 database or newer version?

@IAMMDiffractionFacility

Жыл бұрын

You have to reach out to ICDD (www.icdd.com). Unfortunately, it is not free.

Please, I need HighScore version 4.0 for It can used of database 2019 of COD, tahnk you

@IAMMDiffractionFacility

2 жыл бұрын

You will need to contact Malvern Panalytical in order to obtain the software. It is not free, so I am unable to provide it. My apologies!

hi. i am trying to make some strain analysis. but once i press size-strain analysis, i got this message " no structural data for simulation/refinement". how i can get this work?. thanks

@IAMMDiffractionFacility

3 жыл бұрын

Thank you for your question! Please watch this video to see if it solves your problem. If it does not, please let me know. kzread.info/dash/bejne/q3uFprp8iKjHobw.html

@user-gq9el5of3f

3 жыл бұрын

@@IAMMDiffractionFacility thanks. i followed this video it is very helpful. but have another situation, " no reflections found". what can i do?

@IAMMDiffractionFacility

3 жыл бұрын

Hmmm, I'm not sure I've seen that message before. You get that message when you select size-strain analysis from the automatic refinement list?

@user-gq9el5of3f

3 жыл бұрын

@@IAMMDiffractionFacility yes with size-strain analysis. but it is ok now. i will start refinement it seems harder than GSAS. can you tell me how to show the crystallite size in the report. and if the calculation in X'pert is better than GSAS?

@IAMMDiffractionFacility

3 жыл бұрын

I will say that I find HighScore much easier to use than GSAS, but my boss has used GSAS for many years and prefers it. It's probably a similar situation to people preferring Apple or Android phones. Even with GSAS, you will need to first create a parameter file using a line profile standard before analyzing your data. I just find the navigation of HighScore easier to follow, but there is definitely a learning curve associated with either of the programs. If you are looking for the crystallite size in the HighScore software, you can find it if you click on the phase in the refinement control tab, look in the Object Inspector to the right, and scroll all the way down until you see "Derived Data," click the plus sign next to it, and the crystallite size should be there. I can't really say which calculation is better as I believe that I get pretty similar results between the two (it has been a while since I have compared though, so I can't say that for sure). I will say, however, that GSAS seems better able to handle larger crystallite sizes. At some point with HighScore, the crystallite size that it reports goes straight to something like 27913 angstroms and the reported ESD gets huge if your sample's crystallite size is too large. Because I prefer HighScore, I'll use it until I have a sample that gives that kind of result; when that happens, I will switch over to GSAS to see if it can provide a better result.

Do you know where could i find the database for this software?

@IAMMDiffractionFacility

3 жыл бұрын

I believe the ICSD and ICDD databases work, but I don't know of any that are free. The only answer I know to give you is to look those databases up and contact the organization directly. Sorry I can't be of more help! Also, let me know if I misunderstood the question.

Dear Sir when i analyse my data and go to ''set the restrictions" and select elements from the periodic table and press the "search" button the results come "no candidate found " why? many times i tried after watching many videos but the same result come.. please Sir help me in solving this problem

@IAMMDiffractionFacility

4 жыл бұрын

There are a few different potential causes that come to mind. When you are in the window with the periodic table and are selecting your elements, look towards the bottom of that window. You should see (if our versions are similar) a couple of fields that say "Min number of elements" and "Max number of elements." I've often had searches find no results because someone had set the minimum number of elements to something like three. If you are getting no results, I suggest setting the minimum number of elements to one. Here's another thing to check if the paragraph above doesn't solve your problem. When you are in the window with the periodic table, look at the top of that window with all of the tabs (Subfiles, Chemistry, etc.). Notice in my video that a red flag appears in the chemistry tab when I start selecting elements. This signifies that something in that tab is limiting the refinement (which is what I want). Do any of your other tabs have red flags on them? If so, you should go to that tab and clear any restrictions that are set in them. The last possibility that I can think of without knowing more about your situation is that you do not have an active database of diffraction patterns (such as the PDF-4+ database used in my video). When you are in the periodic table screen, look beneath the "Min number of elements" field and you should see "Resulting Hits." Mine says some number of 412099. What is your second number there?

How did you find structural information like a, b, c, B, Occ

@IAMMDiffractionFacility

3 жыл бұрын

For starting values, I used whatever values were in the candidate patterns that I accepted. You would then want to run a Rietveld refinement (see my video on phase quantification for that: kzread.info/dash/bejne/ioil2pSiepm0hKw.html). In the phase quantification video, I perform Rietveld refinement on things like the scale factor, lattice parameters, and shape parameters using a parameter set. If you want to learn about parameter sets for automatic refinement, the video can be found here: kzread.info/dash/bejne/Ypp-mLSLh7LOgrg.html. I do not, however, refine on atomic displacement parameters (B) or site occupancy (Occ) in those video; for those videos, I kept them as whatever was in the database file. Refining B and Occ is trickier. You want to make sure that you have high quality data to as high of a 2theta angle as possible. For the Empyrean system, that would be 140 degrees. You'll want to refine these towards the end of the refinement strategy. For B, you'll probably have the best luck refining on heavier elements. Whether you decide to refine on lighter elements or not, you'll want to check the value of B that you get after refinement to make sure that it makes sense. You shouldn't have a value of 0 or a negative number. When refining on B, you want to make sure that you aren't also refining on other parameters that highly correlate with them (such as your profile parameters). I don't recall offhand what you should be careful of when refining site occupancy, but that can be found in the correlation matrix provided in HighScore. Just to stress the point, be cautious when refining B and Occ.

Dear sir . 1- When i use my software , i find the candidats with score=0 , is there any solution for this probleme? 2-When i identifie my phases formed ,i found the pics no identifie so is it posible to use my ASTM card to identifie my pics with approximation Regards.

@IAMMDiffractionFacility

4 жыл бұрын

Hmmm, I'm not sure I completely understand, so allow me to ask for clarification first. Once I better understand, I can try to help. 1) Do you mean that when you perform a search/match, EVERY candidate pattern has a score = 0? 2) Do you mean that none of the candidate patterns matched your peaks?

@wafazina4225

4 жыл бұрын

@@IAMMDiffractionFacility yes. You are understand me very well..I need to identify my amorphous sample after traitement... and it is possible to use database 2019 with high score v3 ....i look forward to your answer

@IAMMDiffractionFacility

4 жыл бұрын

I need you to look into something...choose to run a Search/Match, then click Edit the restriction set. Choose whatever elements you think are present in your sample as I instruct in the video. Then look towards the bottom of the Edit Restrictions window, you should see something like "Resulting Hits." It will probably be something like "3542 patterns of 342099" (your numbers will be different than mine). Can you tell me what numbers you have there?

@wafazina4225

4 жыл бұрын

@@IAMMDiffractionFacility i don't have any numbers

@IAMMDiffractionFacility

4 жыл бұрын

Dang, I meant to look into this more while I was at the lab (we have been told to work at home as much as possible during this time) but forgot. I apologize. Thursday may be the next time I am near software, but I will try to help you from memory. First, I have a question...you said you are using database 2019. Is that the ICDD PDF-2 or PDF-4 database? My first thought is that you may not have a good active database. If you go to the top toolbar and click on Tools or Customize (I can't remember which one), you should see something about databases. If you click on the entry that mentions databases, a window should open that should show you which databases are active and how many patterns you can search through. If you can find this window, can you tell me what it looks like? There are a couple of other potential causes that come to mind. When you are in the window with the periodic table and are selecting your elements, look towards the bottom of that window. You should see (if our versions are similar) a couple of fields that say "Min number of elements" and "Max number of elements." I've often had searches find no results because someone had set the minimum number of elements to something like three. If you are getting no good results, I suggest setting the minimum number of elements to one. Here's another thing to check if the paragraph above doesn't solve your problem. When you are in the window with the periodic table, look at the top of that window with all of the tabs (Subfiles, Chemistry, etc.). Notice in my video that a red flag appears in the chemistry tab when I start selecting elements. This signifies that something in that tab is limiting the refinement (which is what I want). Do any of your other tabs have red flags on them? If so, you should go to that tab and clear any restrictions that are set in them. Please let me know if any of this is helpful. If not, I can check my older version of HighScore once I get back to the lab.

Thanks for the video. Can you please guide how to convert cif files to xrdml format?

@IAMMDiffractionFacility

Жыл бұрын

I am, admittedly, not an expert on the xrdml format. However, from my experience, there isn't really a reason to do this. A cif file doesn't contain the raw data from an experiment, which is what is typically found in an xrdml file. Is there a particular reason you want to convert a cif file to an xrdml format?

@livejoyfully98

Жыл бұрын

@@IAMMDiffractionFacility thanks for the response. We want to create overlays for reference materials not in the database.

Hello Michael may i get the pdf 4 database??

@IAMMDiffractionFacility

Жыл бұрын

Unfortunately, it is licensed software, so I am unable to provide it. I wish I could help! If you would like to purchase it, please go to www.icdd.com

I will want link this program for download

@IAMMDiffractionFacility

2 жыл бұрын

Unfortunately, it is not free software. If you would like it, you can contact Malvern Panalytical for pricing.

What do you mean by panal itical instrument to insert data? I can not open my xrd origin graph by this software! Pls help

@IAMMDiffractionFacility

3 жыл бұрын

The data used in this video was collected on an Empyrean diffractometer made by Malvern Panalytical. The data that I open has the extension .xrdml. Are you saying that you are trying to open an origin file? What diffractometer was used to collect your data?

@masumabegum4916

3 жыл бұрын

@@IAMMDiffractionFacility XRD Machine (Bruker D8) at BCSIR Laboratory, Dhaka.

@IAMMDiffractionFacility

3 жыл бұрын

I believe Bruker instruments can save data files with the extension .raw. Do you have a .raw file? If so, try opening that in HighScore. If you do not have a .raw file, what file extension did your D8 save the data with?

@masumabegum4916

3 жыл бұрын

@@IAMMDiffractionFacility now i get my mistake.....i hd converted my data in xcell.... Thank you....your quick response n videos helped alot...

how to download and install highscore plus

@IAMMDiffractionFacility

11 ай бұрын

HighScore Plus is licensed software. To legally download it, you need to contact Malvern Panalytical.

@kaneezfatima5242

11 ай бұрын

@@IAMMDiffractionFacility thank you so much sir.. but how to contact them

How can I insert a text file to the program

@IAMMDiffractionFacility

3 жыл бұрын

I'm going to reply to this as well in case some people have the same problem but don't see my answer to your question from the other video. First, make a copy of the file in case what I tell you messes it up! On the copied file, change the extension from .txt to .asc. Now try to open the file using HighScore. It worked when I tried it, but let me know if it works for you.

I want to install HighScore Plus software like you, how do I do that?

@IAMMDiffractionFacility

2 жыл бұрын

You will need to reach out to Malvern Panalytical to purchase a license as this is not free software.

Can you share the link from i can download this software

@IAMMDiffractionFacility

4 жыл бұрын

I'm sorry, but none of this is free software as far as I know. Licenses for HighScore Plus can be purchased from Malvern Panalytical, and the PDF-4+ database (it is separate from HighScore Plus) can be purchased from ICDD. There is a free software package called GSAS-II that is very good for XRD data analysis, but I don't think it has a search/match function to help with phase identification. There are also some nicely written tutorials for GSAS-II that can be found at subversion.xray.aps.anl.gov/pyGSAS/trunk/help/Tutorials.html

@akshitasharma5340

4 жыл бұрын

@@IAMMDiffractionFacility Okay Thankyou! If i will need any help i will reach out to you here.

i"m trying to analyze my rock mimeral sample, my target is Mineral Composition and Phase identification . @iamm can you help me out .