I'm having trouble generating files that Chemstation, and I assume
other data consumers, has trouble with. The trouble lies in the array
of intensity_values. I'm writing doubles to that array. The array is
identified as containing doubles in the variables definition section.
However, when Chemstation reads the values, it appears to be
interpreting them as longs. But AMDIS seems to be able to read
the values correctly.
I've tried adding the global attribute raw_data_intensity_format = "Double",
but that did not help.
Below is an excerpt of an ncdump of one of my data files. Any help steering
me in the right direction would be greatly appreciated.
netcdf 100ppm_010 {
dimensions:
point_number = UNLIMITED ; // (5182 currently)
scan_number = 845 ;
variables:
double scan_acquisition_time(scan_number) ;
int actual_scan_number(scan_number) ;
double total_intensity(scan_number) ;
total_intensity:units = "Arbitrary Intensity Units" ;
double mass_range_min(scan_number) ;
double mass_range_max(scan_number) ;
int scan_index(scan_number) ;
int point_count(scan_number) ;
int flag_count(scan_number) ;
short mass_values(point_number) ;
mass_values:units = "M/Z" ;
mass_values:scale_factor = 1. ;
double intensity_values(point_number) ;
intensity_values:units = "Arbitrary Intensity Units" ;
intensity_values:scale_factor = 1. ;
// global attributes:
:ms_template_revision = "1.0.1" ;
:dataset_completeness = "C1+C2" ;
:netcdf_revision = "3.6.1 of Mar 7 2006 14:13:30 $" ;
:experiment_date_time_stamp = "20100911172102+0000" ;
:netcdf_file_date_time_stamp = "20100911172102+0000" ;
:experiment_type = "Centroided Mass Spectrum" ;
:languages = "English" ;
:test_comments = "100 ppm" ;
:actual_runtime_length = 89.974755 ;
:global_mass_min = 7 ;
:global_mass_max = 199 ;
...
data:
scan_acquisition_time = 0, 0.106479, 0.212958, 0.319437, 0.425916, 0.532395,
0.638874, 0.745353, 0.851832, 0.958311, 1.06479, 1.171269, 1.277748,
1.384227, 1.490706, 1.597185, 1.703664, 1.810143, 1.916622, 2.023101,
2.12958, 2.236059, 2.342538, 2.449017, 2.555496, 2.661975, 2.768454,
...
actual_scan_number = 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16,
17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34,
35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52,
53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70,
...
total_intensity = 10.8773901760578, 18.6721186637878, 17.6812633574009,
17.0867496728897, 8.80760312080383, 16.2280081063509, 14.8187923133373,
9.09385061264038, 11.2296939492226, 13.2114050388336, 11.2737315893173,
12.9912151098251, 12.7490055561066, 15.1710965037346, 14.180241510272,
...
mass_range_min = 45, 43, 43, 43, 42, 42, 42, 43, 43, 43, 42, 43, 43, 42, 43,
43, 45, 43, 45, 43, 43, 43, 43, 43, 43, 43, 43, 42, 42, 42, 42, 43, 43,
43, 45, 43, 43, 45, 43, 43, 45, 43, 43, 43, 43, 43, 43, 43, 43, 42, 43,
42, 43, 43, 43, 43, 42, 55, 43, 42, 45, 43, 45, 45, 45, 43, 42, 43, 43,
...
mass_range_max = 70, 166, 147, 154, 46, 97, 66, 45, 105, 76, 45, 131, 119,
143, 154, 127, 55, 117, 69, 69, 163, 92, 141, 146, 133, 127, 76, 57, 150,
66, 146, 146, 91, 132, 118, 56, 141, 118, 81, 141, 132, 141, 77, 132,
132, 70, 56, 125, 121, 57, 105, 145, 57, 68, 136, 133, 101, 93, 55, 57,
...
scan_index = 0, 5, 14, 22, 30, 33, 40, 46, 48, 53, 58, 61, 65, 70, 76, 83,
88, 90, 95, 99, 102, 111, 117, 123, 127, 135, 141, 145, 150, 158, 164,
173, 178, 183, 186, 190, 194, 202, 207, 215, 220, 227, 236, 242, 249,
256, 262, 267, 274, 279, 284, 293, 302, 307, 312, 320, 329, 334, 337,
...
point_count = 5, 9, 8, 8, 3, 7, 6, 2, 5, 5, 3, 4, 5, 6, 7, 5, 2, 5, 4, 3, 9,
6, 6, 4, 8, 6, 4, 5, 8, 6, 9, 5, 5, 3, 4, 4, 8, 5, 8, 5, 7, 9, 6, 7, 7,
6, 5, 7, 5, 5, 9, 9, 5, 5, 8, 9, 5, 3, 3, 4, 7, 5, 6, 4, 4, 5, 13, 4, 3,
6, 6, 7, 5, 4, 4, 2, 8, 7, 7, 8, 5, 5, 8, 4, 5, 5, 2, 3, 6, 5, 5, 6, 11,
...
flag_count = 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
...
mass_values = 45, 55, 57, 60, 70, 43, 45, 46, 55, 57, 70, 110, 154, 166, 43,
45, 46, 55, 57, 70, 110, 147, 43, 45, 55, 57, 69, 83, 150, 154, 42, 45,
46, 42, 43, 45, 57, 66, 73, 97, 42, 43, 45, 52, 55, 66, 43, 45, 43, 45,
57, 80, 105, 43, 45, 46, 61, 76, 42, 43, 45, 43, 45, 67, 131, 43, 45, 79,
...
intensity_values = 5.5487904548645, 2.46612882614136, 1.56334948539734,
0.462399154901505, 0.836722254753113, 4.60197257995605, 6.07724618911743,
1.32114052772522, 2.31199598312378, 1.07893133163452, 0.814703285694122,
0.616532206535339, 1.65142548084259, 0.198171079158783, 5.24052381515503,
...
*****************************************************************
Scott Kassan
Senior Software Engineer
ITT | OI Analytical
2148 Pelham Parkway
Building 400
Pelham, AL 35124
T: (205) 733-6900 x259
F: (205) 733-6919
Email: scott.kassan@xxxxxxx
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