direct indexing with scan IDs

[Parminder Kaur]

Hi,

I noticed on the documentation that "MzXML also supports direct indexing with scan IDs." I am wondering what's the best way to efficiently access individual scan data.
Currently, to access scan num 500, I am using and getting the following errors.

reader = mzxml.read(sfname, use_index=True)
spectrum = reader['num=500']

spectrum = reader['scan=500']

Traceback (most recent call last):

File "/Users/parminder/anaconda/anaconda/lib/python3.4/site-packages/pyteomics/xml.py", line 574, in __getitem__
return super(ByteEncodingOrderedDict, self).__getitem__(key)
KeyError: 'num=500'
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/Users/parminder/anaconda/anaconda/lib/python3.4/site-packages/pyteomics/xml.py", line 900, in get_by_id
offset = index[elem_id]
File "/Users/parminder/anaconda/anaconda/lib/python3.4/site-packages/pyteomics/xml.py", line 577, in __getitem__
return super(ByteEncodingOrderedDict, self).__getitem__(key)
KeyError: b'num=500'

During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "<stdin>", line 1, in <module>
File "/Users/parminder/anaconda/anaconda/lib/python3.4/site-packages/pyteomics/xml.py", line 911, in __getitem__
return self.get_by_id(elem_id)
File "/Users/parminder/anaconda/anaconda/lib/python3.4/site-packages/pyteomics/xml.py", line 907, in get_by_id
data = self._get_info_smart(elem, **kwargs)
File "/Users/parminder/anaconda/anaconda/lib/python3.4/site-packages/pyteomics/mzxml.py", line 137, in _get_info_smart
name = xml._local_name(element)
File "/Users/parminder/anaconda/anaconda/lib/python3.4/site-packages/pyteomics/xml.py", line 51, in _local_name
if element.tag and element.tag[0] == '{':
AttributeError: 'NoneType' object has no attribute 'tag'

Traceback (most recent call last):

  File "/Users/parminder/anaconda/anaconda/lib/python3.4/site-packages/pyteomics/xml.py", line 574, in __getitem__

    return super(ByteEncodingOrderedDict, self).__getitem__(key)

KeyError: 'scan=100'

During handling of the above exception, another exception occurred:

Traceback (most recent call last):

  File "/Users/parminder/anaconda/anaconda/lib/python3.4/site-packages/pyteomics/xml.py", line 900, in get_by_id

    offset = index[elem_id]

  File "/Users/parminder/anaconda/anaconda/lib/python3.4/site-packages/pyteomics/xml.py", line 737, in __getitem__

    return self.offsets[key]

  File "/Users/parminder/anaconda/anaconda/lib/python3.4/site-packages/pyteomics/xml.py", line 577, in __getitem__

    return super(ByteEncodingOrderedDict, self).__getitem__(key)

KeyError: b'scan=100'

During handling of the above exception, another exception occurred:

Traceback (most recent call last):

  File "<stdin>", line 1, in <module>

  File "/Users/parminder/anaconda/anaconda/lib/python3.4/site-packages/pyteomics/xml.py", line 911, in __getitem__

    return self.get_by_id(elem_id)

  File "/Users/parminder/anaconda/anaconda/lib/python3.4/site-packages/pyteomics/xml.py", line 907, in get_by_id

    data = self._get_info_smart(elem, **kwargs)

  File "/Users/parminder/anaconda/anaconda/lib/python3.4/site-packages/pyteomics/mzxml.py", line 137, in _get_info_smart

    name = xml._local_name(element)

  File "/Users/parminder/anaconda/anaconda/lib/python3.4/site-packages/pyteomics/xml.py", line 51, in _local_name

    if element.tag and element.tag[0] == '{':

AttributeError: 'NoneType' object has no attribute 'tag'

I shall appreciate any help you could provide on this.

Thanks very much,

Parminder

[Joshua Klein]

In mzXML, there is no “id” attribute as in mzML, so instead we uses the “num” attribute. The exact meaning of this value is vendor-specific, but it should be a bytestring containing just a number. For example, Thermo-derived mzXML files (as produced by Proteowizard) will use the number part of their id string, e.g. controllerType=0 controllerNumber=1 scan=11702 -> “11702”. Unfortunately, in order to retain parity with the rest of the XML API in the library (and other badly designed parts of mzXML), MzXML.get_by_id must be called with an extra argument telling the object that you want to look the item up by the “num” attribute, not by “id”.

So you’d write reader.get_by_id(b"100", "num") to get the scan you’re looking for. The reader[key] notation does not appear to work for MzXML because it is just a wrapper around get_by_id, and doesn’t pass the “num” argument. If you wanted to look up a particular instrument configuration, you’d need to write `reader.get_by_id(“instrument-id”, “msInstrumentID”), and so on. If you call get_by_id without the second argument, it will keep looking until it finds a tag with an id attribute, which incidentally appears in the byte offset list at the end of the file, not part of the index itself and will have to be found by sequentially parsing the file instead of seeking straight there.

​

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[Lev Levitsky]

Hi everyone, thanks Parminder for you feedback and thanks Joshua for the helpful reply.

reader.get_by_id(b"100", "num") should indeed work, but do you think we should override __getitem__ on MzXML to pass "num" to get_by_id, or will it not be universal?

Best regards,

Lev

--

Lev Levitsky
Institute for Energy Problems of Chemical Physics RAS
Laboratory of Physical and Chemical Methods for Structure Analysis
Leninsky pr. 38, bld. 2 119334 Moscow Russia
tel: +7 499 1378257 fax: +7 499 1378257, +7 499 1378258

[Parminder Kaur]

Thanks for your helpful comments, Joshua and Lev! 

This is Thermo-derived mzXML file generated using Proteowizard.

I tried reading as following, but am still getting errors:

reader = mzxml.read(sfname)

>>> scan = reader.get_by_id(b'100', "num")

Traceback (most recent call last):

  File "/Users/parminder/anaconda/anaconda/lib/python3.4/site-packages/pyteomics/xml.py", line 574, in __getitem__

    return super(ByteEncodingOrderedDict, self).__getitem__(key)

KeyError: b'100'

During handling of the above exception, another exception occurred:

Traceback (most recent call last):

  File "/Users/parminder/anaconda/anaconda/lib/python3.4/site-packages/pyteomics/xml.py", line 900, in get_by_id

    offset = index[elem_id]

  File "/Users/parminder/anaconda/anaconda/lib/python3.4/site-packages/pyteomics/xml.py", line 577, in __getitem__

    return super(ByteEncodingOrderedDict, self).__getitem__(key)

KeyError: b'100'

During handling of the above exception, another exception occurred:

Traceback (most recent call last):

  File "<stdin>", line 1, in <module>

  File "/Users/parminder/anaconda/anaconda/lib/python3.4/site-packages/pyteomics/xml.py", line 907, in get_by_id

    data = self._get_info_smart(elem, **kwargs)

  File "/Users/parminder/anaconda/anaconda/lib/python3.4/site-packages/pyteomics/mzxml.py", line 137, in _get_info_smart

    name = xml._local_name(element)

  File "/Users/parminder/anaconda/anaconda/lib/python3.4/site-packages/pyteomics/xml.py", line 51, in _local_name

    if element.tag and element.tag[0] == '{':

AttributeError: 'NoneType' object has no attribute 'tag'

Then I tried by setting the indexing as true and get different kind of error:

reader = mzxml.read(sfname, use_index=True)

>>> scan = reader.get_by_id(b"100", "num")

Traceback (most recent call last):

  File "/Users/parminder/anaconda/anaconda/lib/python3.4/site-packages/pyteomics/xml.py", line 902, in get_by_id

    elem = self._find_by_id_no_reset(elem_id, id_key=id_key)

  File "/Users/parminder/anaconda/anaconda/lib/python3.4/site-packages/pyteomics/xml.py", line 459, in _find_by_id_no_reset

    self._source, events=('start', 'end'), remove_comments=True):

  File "src/lxml/iterparse.pxi", line 208, in lxml.etree.iterparse.__next__ (src/lxml/lxml.etree.c:146497)

  File "src/lxml/iterparse.pxi", line 193, in lxml.etree.iterparse.__next__ (src/lxml/lxml.etree.c:146195)

  File "src/lxml/iterparse.pxi", line 228, in lxml.etree.iterparse._read_more_events (src/lxml/lxml.etree.c:146834)

  File "src/lxml/parser.pxi", line 1339, in lxml.etree._FeedParser.feed (src/lxml/lxml.etree.c:113642)

  File "src/lxml/parser.pxi", line 586, in lxml.etree._ParserContext._handleParseResult (src/lxml/lxml.etree.c:104983)

  File "src/lxml/parser.pxi", line 595, in lxml.etree._ParserContext._handleParseResultDoc (src/lxml/lxml.etree.c:105102)

  File "src/lxml/parser.pxi", line 706, in lxml.etree._handleParseResult (src/lxml/lxml.etree.c:106810)

  File "src/lxml/parser.pxi", line 635, in lxml.etree._raiseParseError (src/lxml/lxml.etree.c:105664)

  File "/Users/parminder/Downloads/MM_test_data/Enbrel_Antibody/102616_E_SN_Ilker_Enbrel_Trypsin.mzXML", line 20

lxml.etree.XMLSyntaxError: Extra content at the end of the document, line 20, column 5

During handling of the above exception, another exception occurred:

Traceback (most recent call last):

  File "<stdin>", line 1, in <module>

  File "/Users/parminder/anaconda/anaconda/lib/python3.4/site-packages/pyteomics/xml.py", line 907, in get_by_id

    data = self._get_info_smart(elem, **kwargs)

  File "/Users/parminder/anaconda/anaconda/lib/python3.4/site-packages/pyteomics/mzxml.py", line 137, in _get_info_smart

    name = xml._local_name(element)

  File "/Users/parminder/anaconda/anaconda/lib/python3.4/site-packages/pyteomics/xml.py", line 51, in _local_name

    if element.tag and element.tag[0] == '{':

AttributeError: 'NoneType' object has no attribute 'tag'

Am I missing something?

Thanks for your valuable help!


Parminder

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[Joshua Klein]

I very much doubt (or perhaps hope not is a better phrase here) that people are using mzXML for applications needing extensive metadata access, as this was one of the reasons mzML was invented. I think we could be forgiven for defaulting __getitem__ to pass "num", and maybe even make a wrapper around get_by_id default to "num" instead of "id" for the MzXML class.

In my use case, I've already wrapped get_by_id to always pass "num" as well. 

[Joshua Klein]

Could you either share the mzXML file you’re using, or the output of the following code:

from pyteomics import mzxml

reader = mzxml.read("/Users/parminder/Downloads/MM_test_data/Enbrel_Antibody/102616_E_SN_Ilker_Enbrel_Trypsin.mzXML", use_index=1)
print(list(reader._offset_index.items())[:200])

This will display the first 200 entries in the offset index and their byte offsets.

The message about there being extra content at the end of the document makes me think that either the file is very short or the byte offsets not correctly computed.

​

[Parminder Kaur]

Thanks for your superb help, Joshua!

Please find the output of your requested code below. If you still need the file, I'll be happy to share it.

[(b'1', 2083), (b'2', 12203), (b'3', 22222), (b'4', 32659), (b'5', 43593), (b'6', 53889), (b'7', 64400), (b'8', 74954), (b'9', 85548), (b'10', 95928), (b'11', 106567), (b'12', 117246), (b'13', 127737), (b'14', 138182), (b'15', 148177), (b'16', 158688), (b'17', 168193), (b'18', 179303), (b'19', 189904), (b'20', 201357), (b'21', 211735), (b'22', 222547), (b'23', 233014), (b'24', 243590), (b'25', 255125), (b'26', 266128), (b'27', 277081), (b'28', 287421), (b'29', 298250), (b'30', 308314), (b'31', 319442), (b'32', 330127), (b'33', 341686), (b'34', 351859), (b'35', 361817), (b'36', 372436), (b'37', 382926), (b'38', 393246), (b'39', 403225), (b'40', 413503), (b'41', 423884), (b'42', 435079), (b'43', 445590), (b'44', 456061), (b'45', 466916), (b'46', 477706), (b'47', 487771), (b'48', 498601), (b'49', 509049), (b'50', 519926), (b'51', 530480), (b'52', 541204), (b'53', 551332), (b'54', 561993), (b'55', 572931), (b'56', 581887), (b'57', 592269), (b'58', 603101), (b'59', 614146), (b'60', 624106), (b'61', 634639), (b'62', 644535), (b'63', 655366), (b'64', 666516), (b'65', 677089), (b'66', 687173), (b'67', 696917), (b'68', 706853), (b'69', 717315), (b'70', 727274), (b'71', 737937), (b'72', 747915), (b'73', 758341), (b'74', 768002), (b'75', 778491), (b'76', 788323), (b'77', 799212), (b'78', 809146), (b'79', 819765), (b'80', 830254), (b'81', 840617), (b'82', 850146), (b'83', 860529), (b'84', 871808), (b'85', 881850), (b'86', 892106), (b'87', 903003), (b'88', 914219), (b'89', 925303), (b'90', 935603), (b'91', 946237), (b'92', 955828), (b'93', 966658), (b'94', 976555), (b'95', 987644), (b'96', 998435), (b'97', 1008584), (b'98', 1018966), (b'99', 1029276), (b'100', 1039466), (b'101', 1049508), (b'102', 1059721), (b'103', 1069939), (b'104', 1080432), (b'105', 1091436), (b'106', 1102037), (b'107', 1112446), (b'108', 1123279), (b'109', 1134813), (b'110', 1144326), (b'111', 1154688), (b'112', 1164559), (b'113', 1174859), (b'114', 1185562), (b'115', 1195837), (b'116', 1205687), (b'117', 1215476), (b'118', 1225990), (b'119', 1236802), (b'120', 1247103), (b'121', 1256615), (b'122', 1267473), (b'123', 1278115), (b'124', 1288499), (b'125', 1299121), (b'126', 1309147), (b'127', 1319894), (b'128', 1329831), (b'129', 1340280), (b'130', 1349961), (b'131', 1360663), (b'132', 1371517), (b'133', 1381004), (b'134', 1391478), (b'135', 1402420), (b'136', 1412443), (b'137', 1423192), (b'138', 1433834), (b'139', 1443878), (b'140', 1453729), (b'141', 1464157), (b'142', 1474520), (b'143', 1484198), (b'144', 1496054), (b'145', 1505946), (b'146', 1516354), (b'147', 1527013), (b'148', 1537525), (b'149', 1548316), (b'150', 1558554), (b'151', 1568044), (b'152', 1577594), (b'153', 1588471), (b'154', 1597941), (b'155', 1609457), (b'156', 1619737), (b'157', 1629571), (b'158', 1640894), (b'159', 1651963), (b'160', 1661921), (b'161', 1672350), (b'162', 1683097), (b'163', 1693867), (b'164', 1704249), (b'165', 1714227), (b'166', 1724292), (b'167', 1734334), (b'168', 1745064), (b'169', 1755279), (b'170', 1765879), (b'171', 1776177), (b'172', 1787266), (b'173', 1797777), (b'174', 1808118), (b'175', 1818205), (b'176', 1828933), (b'177', 1839213), (b'178', 1849639), (b'179', 1859745), (b'180', 1869916), (b'181', 1879981), (b'182', 1890317), (b'183', 1900170), (b'184', 1910405), (b'185', 1921283), (b'186', 1932030), (b'187', 1942440), (b'188', 1952568), (b'189', 1963040), (b'190', 1974214), (b'191', 1984595), (b'192', 1995426), (b'193', 2005193), (b'194', 2015703), (b'195', 2026405), (b'196', 2036386), (b'197', 2046003), (b'198', 2056898), (b'199', 2067519), (b'200', 2078435)]

[Joshua Klein]

I could probably save you the trouble of being a proxy interpreter if you wouldn’t mind sharing the file. It looks like there are plenty of scans present, so it’s not that the parser is exhausting the file. I’d next check that the offsets are correct, starting at the first byte of a scan:

reader.reset()
reader.seek(127737)
print(reader.read(100))

Assuming that the first characters this prints are the beginning of the <scan> tag with the attribute num="13", then we’d know the offsets are at least partially right. If not, then I’d start checking the encoding of the file. We’ve had at least one case where I forgot most of the planet can’t write their name in ASCII and didn’t account for the byte order mark.

[Parminder Kaur]

Seems like it's giving the expected results as shown below, indicating that offsets are at least partially correct. Please find the file below if that helps.​

 102616_E_SN_Ilker_Enbrel_Trypsin.mzXML.zip

​

>>> reader = mzxml.read("/Users/parminder/Downloads/MM_test_data/Enbrel_Antibody/102616_E_SN_Ilker_Enbrel_Trypsin.mzXML", use_index=1)

>>> reader.reset()

>>> reader.seek(127737)

127737

>>> print(reader.read(100))

b'<scan num="13"\n          scanType="Full"\n          centroided="1"\n          msLevel="1"\n          pe'

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...

[Message clipped]  

[Joshua Klein]

Okay, found the problem. It was indeed my failure to account for Py2/3 strings. Index with plain text strings, note byte strings.

>>>from pyteomics import mzxml
>>>reader = mzxml.read("./102616_E_SN_Ilker_Enbrel_Trypsin.mzXML", use_index=1)
>>>print(reader.get_by_id("100", "num"))
{'basePeakIntensity': 248701.34375,
 'basePeakMz': 445.119903564453,
 'centroided': True,
 'highMz': 1495.056030273438,
 'id': '100',
 'intensity array': array([   2959.13183594,     382.79211426,     385.23596191,
           1441.34924316,     604.27459717,     905.078125  ,
            411.12585449,     876.58642578,    7184.71044922,
           1594.55578613,     392.96408081,     335.97280884,

 ...

​

[Parminder Kaur]

This looks great! Thanks for resolving this quickly! Very-2 helpful!!

Just curious what's the best way for me to get this update.

Thanks a ton!!

Parminder

[Joshua Klein]

This solution works with the version you have. I just gave you bad code snippets.

[Lev Levitsky]

So, with your current version you should be able to use the reader.get_by_id("100", "num") syntax.

With the latest commit on the development version doing reader["100"] should be equivalent. This patch will be included in the next release.

Thank you both once again.

Best regards,

Lev

[Parminder Kaur]

I see. I had missed the change in the order of arguments. It works great now!

Thanks so much!

Parminder