Best seen in 1024x768 resolution or higher
Last update - July 2002
Jean-Marc Le Meins - Lachlan M. D. Cranswick - Armel Le Bail

Comments :
- Real-life samples have certainly not always exact solutions in the PDF. A search-match program should be efficient enough to give the maximum fits.
- It was said at the SMRR Web page that "the PDF contains solutions or at least close solutions to these problems". We recognize that "close" was meaning close to 50% in our mind for the thalidomide case. So that, yes, there were some pitfalls in the SMRR, mainly for samples 2 and 3 (moreover, the thalidomide molecular formula is false into the 19-1946 PDF card - C13H10N2O instead of C13H10N2O4).
- More than 200 downloads of the data occured, for finally 25 participants to step 1 below.

Data may still be downloaded for your own post-SMRR tests.

JCPDS-ICDD card number in bold means correct identification (multiple cards are available for quartz, apatite, lead oxide, etc). Note that proposals not in bold are not necessarily always false : they may correspond to minor phases difficult to ascertain.
... means the name or formula is truncated for lack of room in this page
 

Participant/Program/ICDD	Sample 1	Sample 2	Sample 3	Sample 4
P1  EVA - Socabim/Bruker ICDD release 2001 More stuff (.txt) Even more stuff (.pdf)	Screen copy 84-1997 Fluorapatite 83-1764 Siderite 46-1045 Quartz 36-0403 Gormanite 42-0581 Alluaudite	Screen copy 48-0475 Octadecasil...	Screen copy 19-1946 Thalidomide 45-1544 6-Amino-phen... 48-2830 N-Butyl-p-nit... 47-2262 Tri(benzimid... 30-1806 Methyl diphe...	Screen copy 05-0561 Litharge 23-0333 PB5O4SO4... 29-0781 Pb4O3SO4.H2O
P2 EVA 7 - Socabim/Bruker ICDD release 2001 More stuff (.txt)	Screen copy 85-0335 Quartz 15-0876 Fluorapatite		Screen copy 19-1946 Thalidomide	Screen copy 78-1666 Lead Oxide - PbO 23-0333 Pb5O4SO4... 88-0552 (PbO)3PbSO4.H2O
P3 JADE V6.1 - MDI ICDD release 2001 - set 51 More stuff (.txt)	Screen copy 29-0696 Siderite 36-0403 Gormanite 46-1045 Quartz 15-0876 Fluorapatite 08-0098 Lepidocricite	Screen copy 48-0475 Octadecasil		Screen copy 05-0561 Litharge 23-0333 Pb5O4SO4... 29-0781 Pb4O3SO4.H2O
P4 HighScore v.1.0b - Philips ICDD release 2001 More stuff (.txt)	Screen copy 86-0740 Hydroxylapatite 78-1254 Quartz 81-0591 Zircon 42-1397 Girvasite 80-1306 Amarilliite 36-0403 Gormanite	Screen copy 26-1993 C8H20NF6U		Screen copy 05-0561 Litharge 05-0570 Massicot 23-0333 Pb5O4SO4... 29-0781 Pb4O3SO4.H2O
P5 EVA 6 - Socabim/Bruker ICDD release 2000 More stuff (.txt)	Screen copy 46-1045 Quartz 29-0696 Siderite 15-0876 Fluorapatite 36-0403 Gormanite	Screen copy	Screen copy 19-1946 Thalidomide 48-2011 Poly(4-pentame... 18-0335 Cesium Borate...	Screen copy 05-0561 Litharge 23-0333 Pb5O4SO4... 88-0552 (PbO)3PbSO4.H2O
P6 EVA - Socabim/Bruker ICDD release not given More stuff (.txt)	Screen copy 15-0876 Fluorapatite 12-0531 Siderite 36-0403 Gormanite 33-1161 Quartz xx-0377 Ferroalluaudite		Screen copy 19-1946 Thalidomide 45-1544 6-Amino-phenale...	Screen copy 23-0333 Pb5O4SO4... 05-0561 Litharge 29-0781 Pb4O3SO4.H2O
P7 Philips Graphics & Identify ICDD release 2000 More stuff (.txt) Screen copies provided after the deadline	Screen copy 73-1727  Fluorapatite 86-2237  Quartz, low 12-0088  Ankerite 83-1764  Siderite	Screen copy	Screen copy 18-1940  Tetrakis thiourea... 41-1610  Glucose sodium... 19-1946  Thalidomide 28-1734  Nickel ethylene...	Screen copy 23-0333 Pb5O4SO4... 87-0604 Litharge 38-1477 Massicotite
P8 JADE 5 - MDI ICDD release not given More stuff (.txt)	Screen copy 88-2302 Quartz 36-0403 Gormanite 71-0880 Fluorapatite 83-1764 Siderite	Screen copy 48-0475 Octadecasil...	Screen copy 19-1946 Thalidomide	Screen copy 85-1739 Litharge 29-0781 Pb4O3SO4.H2O 23-0333 Pb5O4SO4...
P9 Diffract-At v3.0 - Socabim ICDD release 2000 More stuff (.txt)	No screen copy 71-0880 Fluorapatite 85-0335 Quartz 86-2348 Mg(CO3)	No screen copy 88-1173 TiO2	No screen copy 19-1946 Thalidomide 07-0710 6-Amino-2thio...	No screen copy 05-0561 PbO 23-0333 Pb5O4SO4...
P10 FARHAN ICDD mineral files set 1-45 More stuff (.txt)	Screen copy 29-0696 Siderite 19-0272 Ca/hydroxylapatite 33-1161 Quartz 45-1349 Haynesite 25-0676 Mountainite
P11 EVA - Socabim/Bruker ICDD release not given More stuff (.txt)	Screen copy 86-0740 Hydroxylapatite 78-1254 Quartz 82-1815 Sodalite	Screen copy 48-0475 Octadecasil		Screen copy 87-0604 Litharge, syn 23-0333 Pb5O4SO4... 88-0552 Pb4O3SO4.H2O
P12 Eva - Socabim/Bruker ICDD release 2001 More stuff (.txt)	No screen copy 85-0335 Low Quartz 84-1997 Fluorapatite 83-1764 Siderite 33-0863 Souzalite	No screen copy 48-0475 Octadecasil		No screen copy 05-0561 Litharge 23-0333 Pb5P4SO4... 88-0552 Pb4O3SO4.H2O 73-1056 Parabutlente
P13 Eva (??) - Socabim/Bruker ICDD release not given More stuff (.txt)	Screen copy 46-1045 Quartz 29-0696 Siderite 33-0863 Souzalite 46-1212 Al2O3 15-0876 Fluorapatite	Screen copy 46-0099 Copper Aluminium... 02-0770 Cobalt oxide 42-1678 Betaine borate 78-0521 Lead Bismuth... 41-1487 Graphite-2H 39-1425 Cristobalite 04-0857 Griceite 36-0426 Dolomite	Screen copy 45-1544 6-Amino-phen... 33-2000 Quinupramine... 42-1677 Betaine Phosphate 44-1626 1,3,5-Trinitro... 79-0867 Hydreous Ruthe... 19-1946 Thalidomide 47-1925 N-(2,3-Dihydro...	Screen copy 05-0561 Litharge 23-0333 Pb5O4SO4... 38-1477 Massicot 73-1058 Parabutlerite 82-2454 Sengierite
P14 Bede Search/Match for 1 & 4 Hanawalt for sample 2 ICDD release 2001 More stuff (.txt)	No screen copy 03-0747 Hydroxylapatite 77-1060 Quartz 83-1764 Siderite 80-1296 Na2Ca6(Si2O7)...	No screen copy 48-0475 Octadecasil		No screen copy 35-1482 Litharge 23-0333 Pb5O4SO4... 29-0781 Pb4O3SO4.H2O
P15 EVA 6 - Socabim/Bruker ICDD release 2000 More stuff (.txt) Even more stuff (.pdf)	Screen copy 29-0696 Siderite 33-0863 Souzalite 46-1045 Quartz 82-1429 Hydroxylapatite 44-1415 Lepidocrocite	Screen copy 48-0475 Octadecasil	Screen copy 19-1946 Thalidomide	Screen copy 05-0561 Litharge 23-0333 Pb5O4SO4... 88-0552 Pb4O3SO4.H2O 38-1477 Massicot
P16 EVA - Socabim/Bruker ICDD release not given More stuff (.txt)	No screen copy Fluorapatite Siderite	Screen copy Pattern indexed + Le Bail fit Tetragonal, a = 9.0805                    c = 13.4539	No screen copy 19 1946 Thalidomide + probable:  31-1701,   36-1887,   42-1667,   48-2285,   50-2015,  42-1564,   45-1997.	Screen copy 05-0561 Litharge 23-0333 Pb5O4SO4... 29-0781 Pb4O3SO4.H2O
P17 EVA 5 - Socabim/Bruker ICDD up to set 47 More stuff (.txt)	Screen copy 46-1045 Quartz 15-0876 Fluorapatite 46-1388 Arupite 33-0863 Souzalite 37-0447 Clinoclase	Screen copy 02-0770 Cobalt Oxide	Screen copy 19-1946 Thalidomide	Screen copy 05-0561 Litharge 23-0333 Pb5O4SO4...
P18 JADE 5.1 - MDI ICDD release not given				Screen copy 05-0561 Litharge 23-0333 Pb5O4SO4... 38-1477 Massicot 29-0781 Pb4O3SO4.H2O
P19 Retrieve based on query language for XRD phase identification (Igor Yakimov). ICDD up to set 47	Screen copy 46-1045 Quartz 29-0696 Siderite 15-0876 Fluorapatite 36à0403 Gormanite 42-0581 Alluaudite 33-0664 Hematite	Screen copy	Screen copy 19-1946 Thalidomide	Screen copy 05-0561 Litharge 23-0333 Pb5O4SO4... 29-0781 Pb4O3SO4.H2O 38-1477 Massicot 08-0087 Fe3O4
P20 CSM - Oxford Cryosystems ICDD up to set 51  More stuff (.txt)	No screen copy 15-0876 Apatite 83-2245 Quartz 36-0403 Gormanite 79-1346 Dolomite 71-2225 Zn(N3)2(NH3)2	No screen copy 48-0475 Octadecasil 26-1993 C8H20NF6U	No screen copy 72-1663 NaHCO3 09-0432 Hydroxylapatite	No screen copy 35-1482 PbO 23-0333 Pb5O4SO4... 88-0551 Pb4O3SO4.H2O
P21 PHAN by E.V.Shelekhov ICDD up to set 47 More stuff (.txt)	Screen copy 15-0876 Fluorapatite 29-0696 Siderite 46-1045 Quartz	Screen copy xx-xxxx  Zn[C(NH2)3]2... Cell parameters determined a=9.092 ang. ; c=13.47 ang.	Screen copy 19-1946 Thalidomide 31-1670 C7H12O4 23-1523 CH3N5.H2O 32-1527 C8H7NO	Screen copy 23-0333 Pb5O4SO4... xx-xxxx PbO xx-xxxx Pb4O3SO4.H2O
P22 EVA 7 - Socabim/Bruker ICDD release 1999 More stuff (.txt)	Screen copy 76-0558 Fluoroapatite  76-0228 Berlinite 29-0696 Sidenite  44-1415 Lepidocrocite  33-0863 Souzalite	Screen copy 81-1573 Lithium Alumin... 76-1608 TlGaF6 83-1769 Rb2Hg(CN)4 34-1440 CaNbF7		Screen copy 23-0333 Pb5O4SO4... 29-0781 Pb4O3SO4.H2O 78-1666 PbO
P23 JADE 5 - MDI ICDD release 2000 More stuff (.txt)	Screen copy 46-1045 Quartz, syn 73-1727 Fluoroapatite 83-1764 Siderite 36-0403 Gormanite	Screen copy 48-0475 Octadecasil Refined cell  a = 9.08367(2), b = 13.4606(7)	Screen copy 19-1946 Thalidomide 39-1917 Antabuse 39-1841 Sulfadiazine	Screen copy 85-1739 Litharge 29-0781 Pb4O3SO4.H2O 23-0333 Pb5O4SO4...
P24 Philips Graphics & Identify ICDD release 2000 More stuff (.txt)	Screen copy 30-0276 Ca4Sm6O2(PO4)... 77-0120 Ca5F(PO4)3 72-1140 Li2SiO3 50-1301 Sm2Se3	Screen copy 26-1993 C8H20NF6U	Screen copy 85-2433 Na2.667Nb6P4O...	Screen copy 80-1934 Ca2Ho(RuO6)  50-1779 Nd2Y2O3F6  84-1029 TaNi3S8  84-1022 Cs3Cr2Br9  23-0333 Pb5O4SO4 35-1482 PbO
P25 Philips Graphics & Identify ICDD release 1999 (set 49) More stuff (.txt)	Screen copy 15-0876 Fluorapatite 46-1045 Quartz 29-0696 Siderite 33-0863 Souzalite		Screen copy 19-1946 Thalidomide 37-1587 C5H10N2O3	Screen copy 23-0333 Pb5O4SO4... 35-1482 PbO

Comments :
- Many participants could not identify sample 2 because they were using an old ICDD release not including the 48-0475 card.
- The CSM (Crystallographica Search Match from Oxford Cryosystems) core is now included into the Philips Highscore program

Comments :
To those complaining about the C13H10N2O4 given formula not matching the Thalidomide 19-1946 with C13H10N2O formula, it was replied that "PDF is not free of error".
 

Participant/Program/ICDD	Sample 1	Sample 2	Sample 3	Sample 4
P3 - No change JADE V6.1 - MDI ICDD release 2001 - set 51 More stuff (.txt)	Screen copy 29-0696 Siderite 36-0403 Gormanite 46-1045 Quartz 15-0876 Fluorapatite 08-0098 Lepidocricite	Screen copy 48-0475 Octadecasil		Screen copy 05-0561 Litharge 23-0333 Pb5O4SO4... 29-0781 Pb4O3SO4.H2O
P4 HighScore v.1.0b - Philips ICDD release 2001 More stuff (.txt)	Screen copy 36-0403 Gormanite 78-1254 Quartz 75-0783 Corundum 87-2462 Fluorapatite	Screen copy 48-0475 Octadecasil	Screen copy 19-1946 Thalidomide	Screen copy 05-0561 Litharge 05-0570 Massicot 23-0333 Pb5O4SO4... 29-0781 Pb4O3SO4.H2O 19-0682 Pb2OCO3 05-0417 Cerussite
P5 EVA 6 - Socabim/Bruker ICDD release 2000 More stuff (.txt)	Screen copy 46-1045 Quartz 29-0696 Siderite 15-0876 Fluorapatite 36-0403 Gormanite	Screen copy 29-0085 SiO2	Screen copy 19-1946 Thalidomide	Screen copy 05-0561 Litharge 23-0333 Pb5O4SO4... 88-0552 (PbO)3PbSO4.H2O
P7 Philips Graphics & Identify ICDD release 2000 More stuff (.txt)	Screen copy 82-1429  Hydroxylapatite 86-2237  Quartz, low 76-0227 Berlinite 83-1764  Siderite			Screen copy 23-0333 Pb5O4SO4... 87-0604 Litharge 72-0151 Massicotite
P8 JADE 5 - MDI ICDD release not given More stuff (.txt)	Screen copy 85-1054 Quartz 83-1764 Siderite 86-0740 Hydroxylapatite 36-0403 Gormanite	Screen copy (no change) 48-0475 Octadecasil...	Screen copy (no change) 19-1946 Thalidomide	Screen copy (no change) 85-1739 Litharge 29-0781 Pb4O3SO4.H2O 23-0333 Pb5O4SO4...
P9 Diffract-At v3.0 - Socabim ICDD release 2000 More stuff (.txt)	Screen copy 83-1764 Siderite 78-1254 Quartz 86-0740 Hydroxylapatite 36-0403 Gormanite	Screen copy 70-0273 (NH4)2SiP4O13	Screen copy 19-1946 Thalidomide 07-0710 6-Amino-2thio... 31-1809 N-1-Naphthyl...	Screen copy 05-0561 PbO 23-0333 Pb5O4SO4... 88-0552 (PbO)3PbSO4.H2O
P10 FARHAN ICDD mineral files set 1-45 More stuff (.txt)	Screen copy 29-0696 Siderite 19-0272 Ca/hydroxylapatite 33-1161 Quartz 39-1425 Cristobalite 41-1355 Scolecite 41-1475 Aragonite
P11 EVA - Socabim/Bruker ICDD release not given More stuff (.txt)	Screen copy 86-0740 Hydroxylapatite 85-0794 SiO2 83-1764 Siderite 76-1846 Wollastonite 24-0222 Ca(Zn(OH)3)2.... 74-0836 Xanthophyllite	Screen copy 48-0475 Octadecasil	Screen copy Alpha-thalidomide Beta-Thalidomide from CSD	Screen copy 87-0604 Litharge, syn 23-0333 Pb5O4SO4... 88-0552 Pb4O3SO4.H2O
P12 Eva - Socabim/Bruker ICDD release 2001 More stuff (.txt)	No screen copy 85-0335 Low Quartz 84-1997 Fluorapatite 83-1764 Siderite	No screen copy 48-0475 Octadecasil	Screen copy 19-1946 Thalidomide 72-0118 Urea 38-1715 Thamocifen citrate 36-1546 Vanillin	No screen copy 05-0561 Litharge 23-0333 Pb5P4SO4... 88-0552 Pb4O3SO4.H2O
P13 Eva (??) - Socabim/Bruker ICDD release - set 1-48 More stuff (.txt)	Screen copy 46-1045 Quartz 29-0696 Siderite 46-1212 Al2O3 09-0432 Hydroxylapatite 36-0403 Gormanite		Screen copy 19-1946 Thalidomide 45-1544 6-Amino-phen... 44-1626 1,3,5-Trinitro... 17-0967 Anhydrotetro... 22-1862 N-(p-Nitrophenyl... 28-1622 3,7-Diacetyl-1,3...	Screen copy 05-0561 Litharge 23-0333 Pb5O4SO4... 38-1477 Massicot 29-0781 Pb4O3SO4.H2O
P14 Bede Search/Match for 1 & 4 Hanawalt for sample 2 ICDD release 2001 More stuff (.txt)	No screen copy 03-0747 Hydroxylapatite 77-1060 Quartz 83-1764 Siderite 26-1381 Ca3Al6.5Si11.5...	No screen copy 48-0475 Octadecasil (Hanawalt search)	No screen copy See text	No screen copy 35-1482 Litharge 23-0333 Pb5O4SO4... 29-0781 Pb4O3SO4.H2O
P16 EVA - Socabim/Bruker ICDD up to set 50 More stuff (.txt)	No screen copy Siderite Fluorapatite Moganite Quartz	Screen copy 48-0475 Octadecasil	Screen copy 19-1946 Thalidomide	Screen copy 05-0561 Litharge 23-0333 Pb5O4SO4... 29-0781 Pb4O3SO4.H2O
P17 EVA 5 - Socabim/Bruker ICDD up to set 47 More stuff (.txt)	Screen copy 29-0696 Siderite 46-1045 Quartz 36-0403 Gormanite			Screen copy 05-0561 Litharge 23-0333 Pb5O4SO4... 29-0781 Pb4O3SO4.H2O
P19 Retrieve based on query language for XRD phase identification (Igor Yakimov). ICDD up to set 49  More stuff (.txt)	Screen copy (no change) 46-1045 Quartz 29-0696 Siderite 15-0876 Fluorapatite 36à0403 Gormanite 42-0581 Alluaudite 33-0664 Hematite	Screen copy 48-0475 Octadecasil	Screen copy (no change) 19-1946 Thalidomide	Screen copy (no change) 05-0561 Litharge 23-0333 Pb5O4SO4... 29-0781 Pb4O3SO4.H2O 38-1477 Massicot 08-0087 Fe3O4
P20 CSM - Oxford Cryosystems ICDD up to set 51  More stuff (.txt)	Screen copy 15-0876 Apatite 46-1045 Quartz 36-0403 Gormanite 79-1346 Dolomite	Screen copy 48-0475 Octadecasil 26-1993 C8H20NF6U	Screen copy 19-1946 Thalidomide 51-2367 C15H13N3O4	Screen copy 05-0561 Litharge 23-0333 Pb5O4SO4... 88-0552 Pb4O3SO4.H2O
P21 PHAN by E.V.Shelekhov ICDD up to set 47 More stuff (.txt)	Screen copy 46-1045 Quartz 29-0696 Siderite 09-0432 Hydroxylapatite 36-0403 Gormanite	Cell parameters determined a=9.092 ang. ; c=13.47 ang.	Screen copy 19-1946 Thalidomide 31-1675 (NO2)2C6H4 28-1762 C9H9NO 41-1938 C6H4O6.2H2O 45-1848 C16H14N2O8	Screen copy 23-0333 Pb5O4SO4... xx-xxxx PbO xx-xxxx Pb4O3SO4.H2O
P22 EVA 7 - Socabim/Bruker ICDD release 1999 More stuff (.txt)	Screen copy 76-0558 Fluoroapatite  76-0228 Berlinite 29-0696 Siderite  44-1415 Lepidocrocite  33-0863 Souzalite  82-0511 Quartz	Screen copy 48-0475 Octadecasil		Screen copy 23-0333 Pb5O4SO4... 29-0781 Pb4O3SO4.H2O 78-1666 PbO
P23 JADE 5 - MDI ICDD release 2000 More stuff (.txt)	Screen copy 46-1045 Quartz, syn 36-0403 Gormanite 09-0432 Hydroxylapatite 83-1764 Siderite	Screen copy 48-0475 Octadecasil Refined cell  a = 9.08367(2), b = 13.4606(7)	Screen copy 19-1946 Thalidomide	Screen copy 85-1739 Litharge 29-0781 Pb4O3SO4.H2O 23-0333 Pb5O4SO4... 22-1134 3PbO.H2O
P24 Philips Graphics & Identify ICDD release 2000 More stuff (.txt)	No screen copy 86-0740 Ca(PO4)3(OH) 76-0271 H3PO3 83-0460 Ca2(SiO4) 74-1733 Ca2FeAl2Si3O12...  72-1441 AlSiO5 81-1592 Si5(PO4)6O 88-0436 Ag2(VP2O8).	No screen copy 48-0475 Octadecasil 45-1374 SiO2 SiF4	No screen copy 19-1946 Thalidomide	No screen copy 23-0333 Pb5O4SO4 35-1482 PbO 88-0552 Pb4O3SO4.H2O
New participants
P26 EVA - Socabim/Bruker ICDD release 2000 More stuff (.txt)	Screen copy 46-1045 Quartz 29-0696 Siderite 36-0403 Gormanite 09-0432 Hydroxylapatite	Screen copy 48-0475 Octadecasil	Sreen copy 19-1946 Thalidomide	Screen copy 23-0333 Pb5O4SO4 05-0561 Litharge 29-0781 Pb4O3SO4.H2O 38-1477 Massicot (.txt)
P27 Traces v5 ICDD release 1999 More stuff (.txt)	No screen copy Quartz Siderite Hydroxylapatite gormanite	No screen copy stishovite quartz SiF4 SiO2	No screen copy Thalidomide	No screen copy Litharge Pb4O3SO4.xH2O Pb5O4SO4
P28 EVA - Socabim/Bruker ICDD release up to set 46	Screen copy 29-0696 siderite 46-1045 Quartz 09-0432 Hydroxylapatite 36-0403 Gormanite			Screen copy 05-0561 Litharge 23-0333 Pb5O4SO4... 35-1482 PbO 29-0781 Pb4O3SO4.H2O
P29 Graphics & Identify - Philips ICDD release not given More stuff (.txt)	Screen copy 86-2237 Quartz 83-1764 siderite 36-0403 Gormanite 75-0915 Fluorapatite	Screen copy 48-0475 Octadecasil		Screen copy 87-0604 Litharge 29-0781 Pb4O3SO4.H2O
P30 HighScore - Philips ICDD release not given More stuff (.txt)	Screen copy 79-1910 Quartz 83-1764 Siderite 86-0740 Hydroxylapatite 33-0638 Gormanite 74-1877 Lepidicrocite 03-0251 Goethite 25-0119 Crandallite 85-1569 Garronite			Screen copy 87-0604 Litharge 74-1038 Enargite 71-2438 Talnakhite 23-0333 Pb5O4SO4... 04-0461 Matlockite 80-1390 Leadhillite 84-2035 Pahasapaite

Step-1

Three main software packages were used by the participants in step 1 of the SMRR (see figure below): Jade, from MDI, (16%); X'Pert Graphic & Identify, from Philips (12%); and EVA from Socabim / Bruker (48%). There was only one participant using each of the 6 other packages.

The table below shows the versions of the ICDD-PDF used by the participants. 56% of them used a release from 1999 at least. This number is probably higher because 28% of the participants did not give this information. So that at least 16% of the participants could not identify sample 2 (card 48-0475) because they were using a too old ICDD release.

Some answers do not include all samples but 92% of the participants give at least their answers for 3 samples. A summary of the results is proposed in the following table:

“I” stands for indexed pattern only.

If we should have a winner at step 1, this would be Participant 15, the only one having proposed the 10 right phases for the four samples, using EVA (Socabim/Bruker). However, some participants could have declared for some samples (see their original texts above) : "prefer to wait for chemical information for this sample", or "nothing found that would be reasonable for this sample" or "no experience with organic compounds, I prefer not to participate for this sample" so that some participants could be considered as winners for the part of the challenge selected by themselves (because, it was not an obligation to return results for all samples). If Participant 19 have had a recent ICDD release allowing to cope with sample 2, he may have also win that SMRR, since he could identified the 9 other phases. And P18 who participated only for sample 4 found the 4 phases, is also a kind of winner.

We have not really enough participants using the same software in order to discuss the results according to the user experience, with the exception of EVA, maybe. Nine different software were used in this Search-Match Round Robin. The mean number of phases identified for each sample is given below (nr = no result provided ; id = incomplete database precluding sample 2 identification), and also the numbers given by the best performer (mixing the software versions) and the worst one.
 

Software	Participants	Sample 1	Sample 2	Sample 3	Sample 4
EVA - Socabim/Bruker	P1, P2, P5, P6, P9, P11, P12,  P13, P15, P16, P17, P22	3.33/4 - 4/4 - 2/4	0.50/1 - 1/1 - 0/1	0.75/1 - 1/1 - 0/1	2.92/4 - 4/4 - 2/4
JADE - MDI	P3, P8,  P18 (nr for samples 1,2,3), P23	4/4 - 4/4 - 4/4	1/1 - 1/1 - 1/1	0.75/1 - 1/1 - 0/1	3.25/4 - 4/4 - 3/4
Highscore - Philips	P4	3/4	0/1	0/1	4/4
Graphics & Identify - Philips	P7, P24, P25	2.67/4 - 4/4 - 1/4	0/1 - 0/1 - 0/1	0.67/1 - 1/1 - 0/1	2.33/4 - 3/4 - 2/4
FARHAN	P10	3/4	nr	nr	nr
Bede Search/Match	P14	3/4	1/1 (Hanawalt)	0/1	3/4
Yakimov	P19	4/4	id	1/1	4/4
CSM - Oxford Cryosystems	P20	4/4	1/1	0/1	3/4
PHAN	P21	3/4	id	1/1	3/4

These results as a whole indicate that in the absence of details about the chemistry, but including informations allowing to select a subset (mineral, inorganic...), the performance of the above search-match software is quite high. All the above programs appear to be able to identify 3-4  phases in a mixture of up to 4 major phases. From the series of EVA users, the performance appears to depend a lot on the performer training, and this seems to be particularly true for the more difficult samples 2 (no exact match possible - only close match) and 3 (no complete match possible - only one of the two polymorphs is in the PDF). We certainly cannot conclude to a "best program" from these very limited results (moreover, a dozen of programs have not participated to the SMRR, and there is not enough participants using the same package). The reader will have to make his own conclusion.
Indeed, it is sometimes a clear advantage to be able to identify phases in a sample without doing any chemical analysis : if you can trust the identification and if you conclude that there is no necessity in doing any further chemical analysis (for the sample has no interest, or for any other reason), then you can save time and money. Moreover, performing a chemical analysis of a fine powder which is eventually a phase mixture will give you only a global composition, no detail on the individual phases, of course. OK, if you are the synthesis performer, you know already what elements are inside the sample. But sometimes, you are not the synthesis performer : the sample may be natural, or manufactured at ancient times, or maybe something unexpected occured during the synthesis (error in selecting the starting reagents, contamination by the containers, etc).

The more confusing case in this SMRR is sample 3 for which the maximum of information was given at step 2 : a mixture of C13H10N2O4 polymorphs. In fact, there was no problem at all here, since the full solution was there already : a mixture of thalidomide polymorphs.  In spite of this, many participants declare "the compound is not present in the PDF" (because of the C13H10N2O wrong formula of the 19-1946 thalidomide card, matching only half the pattern, but proposed by most of the search-match software in first position)  or "There is only one pattern with the molecular formula C13H10N2O4 (02-0201) in PDF release 1999 and it is not present in this diffraction pattern." or they continue to propose phases having compositions different from the given one, etc. Some Participants are trusting so much the PDF that they can't imagine any error inside of it (more probably there are hundreds or possibly thousands of -small- errors inside it). More incredible, some obtained the good identification at step 1, but not at step 2. Only one full winner for sample 3 proposed the identification of the 2 thalidomide polymorphs from CSD data : P11.

Some excellent participants at Step 1 obviously decided not to participate to Step 2. This may be because they did not find better identifications by using or not chemical information. This is probably the P15 case, already complete winner at Step 1. This could be also the case of P1, to which was only missing massicot in sample 4. If we had decided to range massicot among the secondary phases, there would have been more winners in this SMRR.

Otherwise results are generally improved as a consequence of the chemistry knowledge. There are two new complete winners (10 identified phases) : P19 (who updated his PDF release from set 47 to set 49) and P26, a new participant

We have one more software in this Step 2 (Traces) and 5 new participants. The mean number of phases identified for each sample is given below (nr = no result provided ; id = incomplete database precluding sample 2 identification), and also the numbers given by the best performer (mixing the software versions) and the worst one. This table can be compared to the equivalent one above, made at Step 1. An improved score if compare to Step 1 is noted in blue (occuring for samples 1 to 4), and a worst score is noted in dark blue (occuring for samples 3 and 4).
 

Software	Participants	Sample 1	Sample 2	Sample 3	Sample 4
EVA - Socabim/Bruker	P5, P9, P11, P12, P13,  P16, P17, P22, P26, P28	3.6/4 (+0.27)- 4/4 - 3/4	0.50/1 - 1/1 - 0/1	0.7/1 (-0.05)- 1/1 - 0/1	3.3/4 (+0.38)- 4/4 - 3/4
JADE - MDI	P3, P8, P23	4/4 - 4/4 - 4/4	1/1 - 1/1 - 1/1	0.66/1(-0.09) - 1/1 - 0/1	3/4 (-0.25)- 3/4 - 3/4
Highscore - Philips	P4, P30	3.5/4 (+0.5)- 4/4 - 3/4	0.5/1 (+0.5) - 1/1 - 0/1	0.5/1 (+0.5) - 1/1 - 0/1	3/4 (-1) - 4/4 - 2/4
Graphics & Identify - Philips	P7, P24, P29	2.67/4 - 4/4 - 1/4	0.66/1(+0.66)- 1/1 - 0/1	0.33/1 (-0.33)- 1/1 - 0/1	2.67/4(+0.33)- 3/4 - 2/4
FARHAN	P10	3/4	nr	nr	nr
Bede Search/Match	P14	3/4	1/1 (Hanawalt)	0/1	3/4
Yakimov	P19	4/4	1/1 (+1 :set 49)	1/1	4/4
CSM - Oxford Cryosystems	P20	4/4	1/1	1/1 (+1)	3/4
PHAN	P21	4/4  (+1)	id	1/1	3/4
TRACES	P27	4/4	0/1	1/1	3/4

We are tempted to conclude, owing to the excellent results obtained by some participants at Step 1, without chemistry data, that elemental composition is not absolutely necessary to a powder diffraction expert success in phase identification, even for a mixture of up to 4 phases. However, a sample origin allowing to select a PDF subset (organic, mineral, organometallic...) helps a lot.

The SMRR-2002 shows quite clearly how a good search-match software, in expert hands, combined with an up-to-date PDF can perform efficiently  in solid state phase identification. Of course, this efficiency depends on the PDF completeness, which is not realized yet for organic and organometallic compounds, as shown by the thalidomide case of sample 3, a so sadly famous molecule that it would be better to identify it, whatever the polymorph.

Send them to any of the email address below, giving your participant number. They will be gathered here.

- Participant 16 discloses his identity :
Emmanuel Garnier, UMR 6503 équipe electrocatalyse, 40 Av du recteur Pineau, 86022 POITIERS CEDEX, France, Email : egarnier@univ-poitiers.fr